2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide

C20H21N5O3 — CID 144529952

IUPAC2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide
SMILES[H]/N=C(/C(=O)Nc1cnn(Cc2cc(OC)cc(OC)c2)c1)c1ccccc1N
InChIInChI=1S/C20H21N5O3/c1-27-15-7-13(8-16(9-15)28-2)11-25-12-14(10-23-25)24-20(26)19(22)17-5-3-4-6-18(17)21/h3-10,12,22H,11,21H2,1-2H3,(H,24,26)/b22-19+
InChIKeySNOTYBARZPSRDU-ZBJSNUHESA-N
MW379.42 g/mol
LogP2.54
Rot. Bonds7

About 2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide

2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide (PubChem CID 144529952) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide.

Molecular Properties

Compound Name2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide
PubChem CID144529952
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide
SMILES[H]/N=C(/C(=O)Nc1cnn(Cc2cc(OC)cc(OC)c2)c1)c1ccccc1N
InChIInChI=1S/C20H21N5O3/c1-27-15-7-13(8-16(9-15)28-2)11-25-12-14(10-23-25)24-20(26)19(22)17-5-3-4-6-18(17)21/h3-10,12,22H,11,21H2,1-2H3,(H,24,26)/b22-19+
InChIKeySNOTYBARZPSRDU-ZBJSNUHESA-N
XLogP2.54
TPSA115.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-2-(2-aminophenyl)-2-iminoacetamide
CID 144529817
2-(2-aminophenyl)-2-imino-N-[1-[(2-methoxyphenyl)methyl]pyrazol-4-yl]acetamide;molecular hydrogen
CID 144529888
2-(2-aminophenyl)-N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-2-iminoacetamide;molecular hydrogen
CID 144529831
2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
CID 35521452
2-bromo-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410114
2-methoxy-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410106
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19403933
3-amino-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212469
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19410275
2-(4-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 35521443
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(2-methylphenyl)urea
CID 17284912
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pentanamide
CID 35521519

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide?
The IUPAC name of 2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide (CID 144529952) is 2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide.
What is the SMILES notation for 2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide?
The canonical SMILES for 2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide is [H]/N=C(/C(=O)Nc1cnn(Cc2cc(OC)cc(OC)c2)c1)c1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide?
The InChIKey is SNOTYBARZPSRDU-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H21N5O3/c1-27-15-7-13(8-16(9-15)28-2)11-25-12-14(10-23-25)24-20(26)19(22)17-5-3-4-6-18(17)21/h3-10,12,22H,11,21H2,1-2H3,(H,24,26)/b22-19+.
What are the key properties of 2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide?
2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide has a molecular weight of 379.42 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-2-iminoacetamide is sourced from PubChem (CID 144529952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).