5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C21H25N5O — CID 159038311

IUPAC5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C21H25N5O/c1-12-8-16(9-13(2)14(12)3)11-24-21-19(20(23)27)18(25-26-21)10-15-4-6-17(22)7-5-15/h4-9H,10-11,22H2,1-3H3,(H2,23,27)(H2,24,25,26)
InChIKeyMYPQDOBZTBPOFK-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.22
Rot. Bonds6

About 5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 159038311) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID159038311
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C21H25N5O/c1-12-8-16(9-13(2)14(12)3)11-24-21-19(20(23)27)18(25-26-21)10-15-4-6-17(22)7-5-15/h4-9H,10-11,22H2,1-3H3,(H2,23,27)(H2,24,25,26)
InChIKeyMYPQDOBZTBPOFK-UHFFFAOYSA-N
XLogP3.22
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Pnu-292137
CID 449087
(2S)-N-(5-Cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]propanamide
CID 5330955
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(3-methylphenyl)phenyl]acetamide
CID 5331005
3-Phenylacetamidoaminopyrazole deriv. 39
CID 6538741
4-[(5-Methyl-1h-Pyrazol-3-Yl)amino]-2-Phenylphthalazin-1(2h)-One
CID 11652621
3-Aminopyrazole deriv. 19
CID 5330954
2-(4-Fluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
CID 11508531
N-{4-[1-Oxo-4-(1H-pyrazol-3-ylamino)-1H-phthalazin-2-ylmethyl]phenyl}acetamide
CID 11545541
2-Benzyl-4-(5-methyl-1h-pyrazol-3-ylamino)-2h-phthalazin-1-one
CID 11587983
2-(3,5-Difluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2H-phthalazin-1-one
CID 11603072
2-(4-Fluorophenyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
CID 11624169
4-(5-Methyl-1h-pyrazol-3-ylamino)-2-m-tolyl-2h-phthalazin-1-one
CID 11645638

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 159038311) is 5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N)cc3)c2C(N)=O)cc(C)c1C.
What is the InChIKey of 5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is MYPQDOBZTBPOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-12-8-16(9-13(2)14(12)3)11-24-21-19(20(23)27)18(25-26-21)10-15-4-6-17(22)7-5-15/h4-9H,10-11,22H2,1-3H3,(H2,23,27)(H2,24,25,26).
What are the key properties of 5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 363.47 g/mol, XLogP of 3.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminophenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 159038311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).