N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide

C31H34N4O3 — CID 155554067

IUPACN-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(-c2c(C(=O)N(CCC(N)=O)Cc3ccc(OC(C)C)cc3)cnn2Cc2ccccc2)cc1
InChIInChI=1S/C31H34N4O3/c1-22(2)38-27-15-11-25(12-16-27)20-34(18-17-29(32)36)31(37)28-19-33-35(21-24-7-5-4-6-8-24)30(28)26-13-9-23(3)10-14-26/h4-16,19,22H,17-18,20-21H2,1-3H3,(H2,32,36)
InChIKeySCOFDRPTZSMXDV-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.21
Rot. Bonds11

About N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide

N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 155554067) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
PubChem CID155554067
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC NameN-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(-c2c(C(=O)N(CCC(N)=O)Cc3ccc(OC(C)C)cc3)cnn2Cc2ccccc2)cc1
InChIInChI=1S/C31H34N4O3/c1-22(2)38-27-15-11-25(12-16-27)20-34(18-17-29(32)36)31(37)28-19-33-35(21-24-7-5-4-6-8-24)30(28)26-13-9-23(3)10-14-26/h4-16,19,22H,17-18,20-21H2,1-3H3,(H2,32,36)
InChIKeySCOFDRPTZSMXDV-UHFFFAOYSA-N
XLogP5.21
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
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CID 2529498
N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-3-[(4-ethylphenoxy)methyl]benzohydrazide
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CID 46884873
1-Cyclohexyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
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1-Benzyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884917
N-hydroxy-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pentanamide
CID 72195596
1-Tert-butyl-3-(6-ethoxynaphthalen-2-yl)pyrazole-4-carboxamide
CID 76328362
US10138229, Example 29
CID 89968957

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide (CID 155554067) is N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(-c2c(C(=O)N(CCC(N)=O)Cc3ccc(OC(C)C)cc3)cnn2Cc2ccccc2)cc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is SCOFDRPTZSMXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-22(2)38-27-15-11-25(12-16-27)20-34(18-17-29(32)36)31(37)28-19-33-35(21-24-7-5-4-6-8-24)30(28)26-13-9-23(3)10-14-26/h4-16,19,22H,17-18,20-21H2,1-3H3,(H2,32,36).
What are the key properties of N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide?
N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 155554067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).