5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide

C23H26ClN5O2 — CID 158402934

IUPAC5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2ccc(O)cc2)n[nH]c1Cc1ccc(N2CCC(Cl)CC2)cc1
InChIInChI=1S/C23H26ClN5O2/c24-17-9-11-29(12-10-17)18-5-1-15(2-6-18)13-20-21(22(25)31)23(28-27-20)26-14-16-3-7-19(30)8-4-16/h1-8,17,30H,9-14H2,(H2,25,31)(H2,26,27,28)
InChIKeyGYIBZUGJBLNQPJ-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.62
Rot. Bonds7

About 5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 158402934) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID158402934
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2ccc(O)cc2)n[nH]c1Cc1ccc(N2CCC(Cl)CC2)cc1
InChIInChI=1S/C23H26ClN5O2/c24-17-9-11-29(12-10-17)18-5-1-15(2-6-18)13-20-21(22(25)31)23(28-27-20)26-14-16-3-7-19(30)8-4-16/h1-8,17,30H,9-14H2,(H2,25,31)(H2,26,27,28)
InChIKeyGYIBZUGJBLNQPJ-UHFFFAOYSA-N
XLogP3.62
TPSA107.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-hydroxyphenyl)methylamino]-5-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide
CID 71765303
3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide
CID 121432088
3-[(4-hydroxyphenyl)methylamino]-5-[(4-sulfamoylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 159619556
3-[(4-hydroxyphenyl)methylamino]-5-[(3-methyl-4-morpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 159482041
5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 160863638
3-[(4-hydroxyphenyl)methylamino]-5-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazole-4-carboxamide
CID 121432052
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 146762671
3-[(4-hydroxyphenyl)methylamino]-5-(4-pyrazol-1-ylanilino)-1H-pyrazole-4-carboxamide
CID 71765636
5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 159810100
5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 121432035
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide
CID 161123077

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 158402934) is 5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(NCc2ccc(O)cc2)n[nH]c1Cc1ccc(N2CCC(Cl)CC2)cc1.
What is the InChIKey of 5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is GYIBZUGJBLNQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c24-17-9-11-29(12-10-17)18-5-1-15(2-6-18)13-20-21(22(25)31)23(28-27-20)26-14-16-3-7-19(30)8-4-16/h1-8,17,30H,9-14H2,(H2,25,31)(H2,26,27,28).
What are the key properties of 5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 439.95 g/mol, XLogP of 3.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 158402934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).