(3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid

C16H16ClN5O2 — CID 170358411

IUPAC(3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid
SMILESCC(C)c1cnn2c(N(C(=O)O)c3cccc(N)c3)cc(Cl)nc12
InChIInChI=1S/C16H16ClN5O2/c1-9(2)12-8-19-22-14(7-13(17)20-15(12)22)21(16(23)24)11-5-3-4-10(18)6-11/h3-9H,18H2,1-2H3,(H,23,24)
InChIKeyOJBINHQPFFWEPS-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.90
Rot. Bonds3

About (3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid

(3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid (PubChem CID 170358411) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is (3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid.

Molecular Properties

Compound Name(3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid
PubChem CID170358411
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name(3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid
SMILESCC(C)c1cnn2c(N(C(=O)O)c3cccc(N)c3)cc(Cl)nc12
InChIInChI=1S/C16H16ClN5O2/c1-9(2)12-8-19-22-14(7-13(17)20-15(12)22)21(16(23)24)11-5-3-4-10(18)6-11/h3-9H,18H2,1-2H3,(H,23,24)
InChIKeyOJBINHQPFFWEPS-UHFFFAOYSA-N
XLogP3.90
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(4-methylsulfonylphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 23645575
tert-butyl N-[(3-aminophenyl)methyl]-N-(5-piperidin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate
CID 170358401
5-chloro-N-(4-methylphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 142946922
CID 142947005
CID 142947005
3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 170358151
tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate
CID 170358179
[5-chloro-6-[fluoro(phenyl)methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl] carbamate
CID 87235134
N-[3-(3-amino-N-benzoylanilino)phenyl]-N-(3-aminophenyl)benzamide
CID 154145322
N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide
CID 145163977
N-(3-aminophenyl)-2-(3-chlorophenoxy)-N-methylpropanamide
CID 62228733
tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate
CID 177358706
4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol
CID 122536987

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid?
The IUPAC name of (3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid (CID 170358411) is (3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid.
What is the SMILES notation for (3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid?
The canonical SMILES for (3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid is CC(C)c1cnn2c(N(C(=O)O)c3cccc(N)c3)cc(Cl)nc12.
What is the InChIKey of (3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid?
The InChIKey is OJBINHQPFFWEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-9(2)12-8-19-22-14(7-13(17)20-15(12)22)21(16(23)24)11-5-3-4-10(18)6-11/h3-9H,18H2,1-2H3,(H,23,24).
What are the key properties of (3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid?
(3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid has a molecular weight of 345.79 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid is sourced from PubChem (CID 170358411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).