5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide

C24H30ClN7O2 — CID 121432035

IUPAC5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCC(C)N1CCN(c2ccc(Nc3[nH]nc(NCc4ccc(O)cc4)c3C(N)=O)cc2Cl)CC1
InChIInChI=1S/C24H30ClN7O2/c1-15(2)31-9-11-32(12-10-31)20-8-5-17(13-19(20)25)28-24-21(22(26)34)23(29-30-24)27-14-16-3-6-18(33)7-4-16/h3-8,13,15,33H,9-12,14H2,1-2H3,(H2,26,34)(H3,27,28,29,30)
InChIKeyNTKVAZCLZXUGBB-UHFFFAOYSA-N
MW484.00 g/mol
LogP3.75
Rot. Bonds8

About 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 121432035) has the molecular formula C24H30ClN7O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID121432035
Molecular FormulaC24H30ClN7O2
Molecular Weight484.00 g/mol
Exact Mass483.21
IUPAC Name5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCC(C)N1CCN(c2ccc(Nc3[nH]nc(NCc4ccc(O)cc4)c3C(N)=O)cc2Cl)CC1
InChIInChI=1S/C24H30ClN7O2/c1-15(2)31-9-11-32(12-10-31)20-8-5-17(13-19(20)25)28-24-21(22(26)34)23(29-30-24)27-14-16-3-6-18(33)7-4-16/h3-8,13,15,33H,9-12,14H2,1-2H3,(H2,26,34)(H3,27,28,29,30)
InChIKeyNTKVAZCLZXUGBB-UHFFFAOYSA-N
XLogP3.75
TPSA122.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide
CID 121432088
3-[(4-hydroxyphenyl)methylamino]-5-(4-pyrazol-1-ylanilino)-1H-pyrazole-4-carboxamide
CID 71765636
3-[(4-hydroxyphenyl)methylamino]-5-[4-[(2-methylbenzoyl)amino]anilino]-1H-pyrazole-4-carboxamide
CID 145112264
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-[(3-methyl-4-morpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 159482041
5-(3-chloroanilino)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carboxamide
CID 71765444
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide
CID 121410250
3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide
CID 146526816
5-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 158402934
3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carboxamide
CID 145112275
5-amino-3-(3-methyl-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide
CID 121410169

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 121432035) is 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is CC(C)N1CCN(c2ccc(Nc3[nH]nc(NCc4ccc(O)cc4)c3C(N)=O)cc2Cl)CC1.
What is the InChIKey of 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is NTKVAZCLZXUGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O2/c1-15(2)31-9-11-32(12-10-31)20-8-5-17(13-19(20)25)28-24-21(22(26)34)23(29-30-24)27-14-16-3-6-18(33)7-4-16/h3-8,13,15,33H,9-12,14H2,1-2H3,(H2,26,34)(H3,27,28,29,30).
What are the key properties of 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 484.00 g/mol, XLogP of 3.75, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121432035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).