2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

C18H17Cl2N5O3 — CID 19493982

IUPAC2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1cc(NC(=O)CCn2nccc2C(=O)O)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2N5O3/c1-11-9-16(23-25(11)10-12-13(19)3-2-4-14(12)20)22-17(26)6-8-24-15(18(27)28)5-7-21-24/h2-5,7,9H,6,8,10H2,1H3,(H,27,28)(H,22,23,26)
InChIKeyNGHCOTHKNHGAQH-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.47
Rot. Bonds7

About 2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19493982) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19493982
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1cc(NC(=O)CCn2nccc2C(=O)O)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2N5O3/c1-11-9-16(23-25(11)10-12-13(19)3-2-4-14(12)20)22-17(26)6-8-24-15(18(27)28)5-7-21-24/h2-5,7,9H,6,8,10H2,1H3,(H,27,28)(H,22,23,26)
InChIKeyNGHCOTHKNHGAQH-UHFFFAOYSA-N
XLogP3.47
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19493982) is 2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is Cc1cc(NC(=O)CCn2nccc2C(=O)O)nn1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is NGHCOTHKNHGAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-11-9-16(23-25(11)10-12-13(19)3-2-4-14(12)20)22-17(26)6-8-24-15(18(27)28)5-7-21-24/h2-5,7,9H,6,8,10H2,1H3,(H,27,28)(H,22,23,26).
What are the key properties of 2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 422.27 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19493982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).