5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C28H38N6O — CID 160863638

IUPAC5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(C(C)C)CC4)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C28H38N6O/c1-18(2)33-10-12-34(13-11-33)24-8-6-22(7-9-24)16-25-26(27(29)35)28(32-31-25)30-17-23-14-19(3)21(5)20(4)15-23/h6-9,14-15,18H,10-13,16-17H2,1-5H3,(H2,29,35)(H2,30,31,32)
InChIKeyYINYSMQSHPCUCB-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.17
Rot. Bonds8

About 5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 160863638) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID160863638
Molecular FormulaC28H38N6O
Molecular Weight474.65 g/mol
Exact Mass474.31
IUPAC Name5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(C(C)C)CC4)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C28H38N6O/c1-18(2)33-10-12-34(13-11-33)24-8-6-22(7-9-24)16-25-26(27(29)35)28(32-31-25)30-17-23-14-19(3)21(5)20(4)15-23/h6-9,14-15,18H,10-13,16-17H2,1-5H3,(H2,29,35)(H2,30,31,32)
InChIKeyYINYSMQSHPCUCB-UHFFFAOYSA-N
XLogP4.17
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 153252608
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 146762671
5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 158402934
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide
CID 161123077
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide
CID 121410250
5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 121432035
3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide
CID 121432088
5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 146527623
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazole-4-carboxamide
CID 121410200
3-[(4-hydroxyphenyl)methylamino]-5-[(4-sulfamoylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 159619556
3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 158698645
3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide
CID 146526816

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 160863638) is 5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(C(C)C)CC4)cc3)c2C(N)=O)cc(C)c1C.
What is the InChIKey of 5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is YINYSMQSHPCUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O/c1-18(2)33-10-12-34(13-11-33)24-8-6-22(7-9-24)16-25-26(27(29)35)28(32-31-25)30-17-23-14-19(3)21(5)20(4)15-23/h6-9,14-15,18H,10-13,16-17H2,1-5H3,(H2,29,35)(H2,30,31,32).
What are the key properties of 5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 474.65 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 160863638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).