6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H21N5O2 — CID 163946949

IUPAC6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(C2=CC=C(Oc3ccccc3)CC2)nn2c1NCC(N)C2
InChIInChI=1S/C19H21N5O2/c20-13-10-22-19-16(18(21)25)17(23-24(19)11-13)12-6-8-15(9-7-12)26-14-4-2-1-3-5-14/h1-6,8,13,22H,7,9-11,20H2,(H2,21,25)
InChIKeyRVYAVYFBTQAQRV-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.87
Rot. Bonds4

About 6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 163946949) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID163946949
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(C2=CC=C(Oc3ccccc3)CC2)nn2c1NCC(N)C2
InChIInChI=1S/C19H21N5O2/c20-13-10-22-19-16(18(21)25)17(23-24(19)11-13)12-6-8-15(9-7-12)26-14-4-2-1-3-5-14/h1-6,8,13,22H,7,9-11,20H2,(H2,21,25)
InChIKeyRVYAVYFBTQAQRV-UHFFFAOYSA-N
XLogP1.87
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136928080
6-amino-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 144735900
6-amino-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine
CID 144735899
5-amino-1-[(3R)-1-butanoylpyrrolidin-3-yl]-3-(4-phenoxycyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide
CID 153157446
(2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
CID 136970117
2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159200475
3-chloro-1-piperidin-1-ylpropan-1-one;2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170576170
8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151491
2-(4-phenoxyphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151825
(9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide
CID 144735873
2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide
CID 175750463
8-methoxy-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971390

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 163946949) is 6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1c(C2=CC=C(Oc3ccccc3)CC2)nn2c1NCC(N)C2.
What is the InChIKey of 6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RVYAVYFBTQAQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c20-13-10-22-19-16(18(21)25)17(23-24(19)11-13)12-6-8-15(9-7-12)26-14-4-2-1-3-5-14/h1-6,8,13,22H,7,9-11,20H2,(H2,21,25).
What are the key properties of 6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 163946949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).