5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C56H66N10O3 — CID 158299749

IUPAC5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(C)CC4)cc3)c2C(N)=O)cc(C)c1C.Cc1ccc(C(=O)Nc2ccc(Cc3[nH]nc(NCc4cc(C)c(C)c(C)c4)c3C(N)=O)cc2)cc1
InChIInChI=1S/C29H31N5O2.C27H35N5O/c1-17-5-9-23(10-6-17)29(36)32-24-11-7-21(8-12-24)15-25-26(27(30)35)28(34-33-25)31-16-22-13-18(2)20(4)19(3)14-22;1-17-9-11-32(12-10-17)23-7-5-21(6-8-23)15-24-25(26(28)33)27(31-30-24)29-16-22-13-18(2)20(4)19(3)14-22/h5-14H,15-16H2,1-4H3,(H2,30,35)(H,32,36)(H2,31,33,34);5-8,13-14,17H,9-12,15-16H2,1-4H3,(H2,28,33)(H2,29,30,31)
InChIKeyGMIVXQVDTDAXBC-UHFFFAOYSA-N
MW927.21 g/mol
LogP10.07
Rot. Bonds15

About 5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 158299749) has the molecular formula C56H66N10O3 and a molecular weight of 927.21 g/mol. Its IUPAC name is 5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID158299749
Molecular FormulaC56H66N10O3
Molecular Weight927.21 g/mol
Exact Mass926.53
IUPAC Name5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(C)CC4)cc3)c2C(N)=O)cc(C)c1C.Cc1ccc(C(=O)Nc2ccc(Cc3[nH]nc(NCc4cc(C)c(C)c(C)c4)c3C(N)=O)cc2)cc1
InChIInChI=1S/C29H31N5O2.C27H35N5O/c1-17-5-9-23(10-6-17)29(36)32-24-11-7-21(8-12-24)15-25-26(27(30)35)28(34-33-25)31-16-22-13-18(2)20(4)19(3)14-22;1-17-9-11-32(12-10-17)23-7-5-21(6-8-23)15-24-25(26(28)33)27(31-30-24)29-16-22-13-18(2)20(4)19(3)14-22/h5-14H,15-16H2,1-4H3,(H2,30,35)(H,32,36)(H2,31,33,34);5-8,13-14,17H,9-12,15-16H2,1-4H3,(H2,28,33)(H2,29,30,31)
InChIKeyGMIVXQVDTDAXBC-UHFFFAOYSA-N
XLogP10.07
TPSA199.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.21
LogP ≤ 510.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 158299749) is 5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(C)CC4)cc3)c2C(N)=O)cc(C)c1C.Cc1ccc(C(=O)Nc2ccc(Cc3[nH]nc(NCc4cc(C)c(C)c(C)c4)c3C(N)=O)cc2)cc1.
What is the InChIKey of 5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is GMIVXQVDTDAXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2.C27H35N5O/c1-17-5-9-23(10-6-17)29(36)32-24-11-7-21(8-12-24)15-25-26(27(30)35)28(34-33-25)31-16-22-13-18(2)20(4)19(3)14-22;1-17-9-11-32(12-10-17)23-7-5-21(6-8-23)15-24-25(26(28)33)27(31-30-24)29-16-22-13-18(2)20(4)19(3)14-22/h5-14H,15-16H2,1-4H3,(H2,30,35)(H,32,36)(H2,31,33,34);5-8,13-14,17H,9-12,15-16H2,1-4H3,(H2,28,33)(H2,29,30,31).
What are the key properties of 5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 927.21 g/mol, XLogP of 10.07, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 158299749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).