5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C30H39N7O2 — CID 158010142

IUPAC5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(C(=O)N5CCCC5)CC4)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C30H39N7O2/c1-20-16-24(17-21(2)22(20)3)19-32-29-27(28(31)38)26(33-34-29)18-23-6-8-25(9-7-23)35-12-14-37(15-13-35)30(39)36-10-4-5-11-36/h6-9,16-17H,4-5,10-15,18-19H2,1-3H3,(H2,31,38)(H2,32,33,34)
InChIKeyUMDWCDABQNUBAW-UHFFFAOYSA-N
MW529.69 g/mol
LogP3.97
Rot. Bonds7

About 5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 158010142) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID158010142
Molecular FormulaC30H39N7O2
Molecular Weight529.69 g/mol
Exact Mass529.32
IUPAC Name5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(C(=O)N5CCCC5)CC4)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C30H39N7O2/c1-20-16-24(17-21(2)22(20)3)19-32-29-27(28(31)38)26(33-34-29)18-23-6-8-25(9-7-23)35-12-14-37(15-13-35)30(39)36-10-4-5-11-36/h6-9,16-17H,4-5,10-15,18-19H2,1-3H3,(H2,31,38)(H2,32,33,34)
InChIKeyUMDWCDABQNUBAW-UHFFFAOYSA-N
XLogP3.97
TPSA110.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ykl-5-124
CID 121443990
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxo-5-phenylpyrrolidin-1-yl)phenyl]propanamide
CID 5330953
(2S)-N-(5-Cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]propanamide
CID 5330955
4-tert-butyl-N-(5-phenylacetyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)benzamide
CID 10111728
Pha-680632
CID 11249084
4-(4-Methyl-piperazin-1-yl)-N-(5-phenylacetyl-1,4,5,6-tetrahydro-pyrrolo[3,4-c]pyrazol-3-yl)-benzamide
CID 11305344
4-(4-methylpiperazin-1-yl)-N-{5-[(2R)-2-phenylpropanoyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide
CID 11487958
3-Aminopyrazole deriv. 19
CID 5330954
(2R)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
CID 5330957
(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
CID 5330958
(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]propanamide
CID 5330965
1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole 14
CID 11167062

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 158010142) is 5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(C(=O)N5CCCC5)CC4)cc3)c2C(N)=O)cc(C)c1C.
What is the InChIKey of 5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is UMDWCDABQNUBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-20-16-24(17-21(2)22(20)3)19-32-29-27(28(31)38)26(33-34-29)18-23-6-8-25(9-7-23)35-12-14-37(15-13-35)30(39)36-10-4-5-11-36/h6-9,16-17H,4-5,10-15,18-19H2,1-3H3,(H2,31,38)(H2,32,33,34).
What are the key properties of 5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 158010142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).