3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide

C28H31N7O — CID 158698645

IUPAC3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESCc1ccc(CCc2n[nH]c(Cc3ccc(N4CCN(c5ncccn5)CC4)cc3)c2C(N)=O)cc1
InChIInChI=1S/C28H31N7O/c1-20-3-5-21(6-4-20)9-12-24-26(27(29)36)25(33-32-24)19-22-7-10-23(11-8-22)34-15-17-35(18-16-34)28-30-13-2-14-31-28/h2-8,10-11,13-14H,9,12,15-19H2,1H3,(H2,29,36)(H,32,33)
InChIKeyXJYFWWXBTUICPE-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.31
Rot. Bonds8

About 3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide

3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 158698645) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID158698645
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESCc1ccc(CCc2n[nH]c(Cc3ccc(N4CCN(c5ncccn5)CC4)cc3)c2C(N)=O)cc1
InChIInChI=1S/C28H31N7O/c1-20-3-5-21(6-4-20)9-12-24-26(27(29)36)25(33-32-24)19-22-7-10-23(11-8-22)34-15-17-35(18-16-34)28-30-13-2-14-31-28/h2-8,10-11,13-14H,9,12,15-19H2,1H3,(H2,29,36)(H,32,33)
InChIKeyXJYFWWXBTUICPE-UHFFFAOYSA-N
XLogP3.31
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 157452926
5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 159243762
3-[2-(3-methylphenyl)ethyl]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 158675133
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide
CID 121410250
5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 160863638
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
1-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]propan-1-one
CID 177471870
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 153252608
4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112984675
3-[2-(4-hydroxyphenyl)ethyl]-5-(1H-indazol-5-ylmethyl)-1H-pyrazole-4-carboxamide
CID 153235048
[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109304475
[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109188753

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide (CID 158698645) is 3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide is Cc1ccc(CCc2n[nH]c(Cc3ccc(N4CCN(c5ncccn5)CC4)cc3)c2C(N)=O)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is XJYFWWXBTUICPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-20-3-5-21(6-4-20)9-12-24-26(27(29)36)25(33-32-24)19-22-7-10-23(11-8-22)34-15-17-35(18-16-34)28-30-13-2-14-31-28/h2-8,10-11,13-14H,9,12,15-19H2,1H3,(H2,29,36)(H,32,33).
What are the key properties of 3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethyl]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 158698645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).