bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 159974960) has the molecular formula C121H116Br3N23O13 and a molecular weight of 2340.12 g/mol. Its IUPAC name is bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name	bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID	159974960
Molecular Formula	C121H116Br3N23O13
Molecular Weight	2340.12 g/mol
Exact Mass	2335.67
IUPAC Name	bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILES	CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn2c1N.CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn2c1N.COc1cccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)c1.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=CCC=C4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=CCC=C4)nc3)cnn12
InChI	InChI=1S/C25H24BrN5O3.2C25H24N4O3.2C23H22BrN5O2/c1-34-18-4-2-3-16(11-18)20-10-9-17(12-28-20)19-13-29-31-23(27)21(26)22(30-24(19)31)14-5-7-15(8-6-14)25(32)33;21-14(30)21-22(16-7-9-17(10-8-16)25(31)32)28-24-20(13-27-29(24)23(21)26)19-11-6-15-4-2-3-5-18(15)12-19;224-19-20(14-5-7-15(8-6-14)23(30)31)28-22-17(12-27-29(22)21(19)25)16-9-10-18(26-11-16)13-3-1-2-4-13/h2-4,9-15H,5-8,27H2,1H3,(H,32,33);22-6,11-13,16-17H,7-10,26H2,1H3,(H,31,32);21,3-4,9-12,14-15H,2,5-8,25H2,(H,30,31)
InChIKey	OFAMLKHABPILHL-UHFFFAOYSA-N
XLogP	24.23
TPSA	549.59 Å²
H-Bond Donors	10
H-Bond Acceptors	31
Rotatable Bonds	21
Heavy Atoms	160
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2340.12
LogP ≤ 5	24.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Analyze bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 159974960) is bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn2c1N.CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn2c1N.COc1cccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)c1.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=CCC=C4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=CCC=C4)nc3)cnn12.

What is the InChIKey of bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

The InChIKey is OFAMLKHABPILHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN5O3.2C25H24N4O3.2C23H22BrN5O2/c1-34-18-4-2-3-16(11-18)20-10-9-17(12-28-20)19-13-29-31-23(27)21(26)22(30-24(19)31)14-5-7-15(8-6-14)25(32)33;2*1-14(30)21-22(16-7-9-17(10-8-16)25(31)32)28-24-20(13-27-29(24)23(21)26)19-11-6-15-4-2-3-5-18(15)12-19;2*24-19-20(14-5-7-15(8-6-14)23(30)31)28-22-17(12-27-29(22)21(19)25)16-9-10-18(26-11-16)13-3-1-2-4-13/h2-4,9-15H,5-8,27H2,1H3,(H,32,33);2*2-6,11-13,16-17H,7-10,26H2,1H3,(H,31,32);2*1,3-4,9-12,14-15H,2,5-8,25H2,(H,30,31).

What are the key properties of bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

Where does this data come from?

All data for bis(4-(6-acetyl-7-amino-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid);bis(4-[7-amino-6-bromo-3-(6-cyclopenta-1,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159974960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).