2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide

C28H25N7O2 — CID 42359493

IUPAC2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)NCc4nc(-c5ccccc5)n[nH]4)cc3)c2)c(C)c1
InChIInChI=1S/C28H25N7O2/c1-18-8-13-24(19(2)14-18)28(37)31-22-15-30-35(17-22)23-11-9-21(10-12-23)27(36)29-16-25-32-26(34-33-25)20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3,(H,29,36)(H,31,37)(H,32,33,34)
InChIKeyUIVDKMNRNVNUSL-UHFFFAOYSA-N
MW491.56 g/mol
LogP4.46
Rot. Bonds7

About 2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide

2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide (PubChem CID 42359493) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide
PubChem CID42359493
Molecular FormulaC28H25N7O2
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)NCc4nc(-c5ccccc5)n[nH]4)cc3)c2)c(C)c1
InChIInChI=1S/C28H25N7O2/c1-18-8-13-24(19(2)14-18)28(37)31-22-15-30-35(17-22)23-11-9-21(10-12-23)27(36)29-16-25-32-26(34-33-25)20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3,(H,29,36)(H,31,37)(H,32,33,34)
InChIKeyUIVDKMNRNVNUSL-UHFFFAOYSA-N
XLogP4.46
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide (CID 42359493) is 2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide is Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)NCc4nc(-c5ccccc5)n[nH]4)cc3)c2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide?
The InChIKey is UIVDKMNRNVNUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-18-8-13-24(19(2)14-18)28(37)31-22-15-30-35(17-22)23-11-9-21(10-12-23)27(36)29-16-25-32-26(34-33-25)20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3,(H,29,36)(H,31,37)(H,32,33,34).
What are the key properties of 2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide?
2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide has a molecular weight of 491.56 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 42359493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).