5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide

C25H25N7O3 — CID 168849969

IUPAC5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide
SMILESCOc1cc(Nc2n[nH]c(-c3ccc(NC(=O)N(C)Cc4ccccc4)cc3)c2C(N)=O)ccn1
InChIInChI=1S/C25H25N7O3/c1-32(15-16-6-4-3-5-7-16)25(34)29-18-10-8-17(9-11-18)22-21(23(26)33)24(31-30-22)28-19-12-13-27-20(14-19)35-2/h3-14H,15H2,1-2H3,(H2,26,33)(H,29,34)(H2,27,28,30,31)
InChIKeyRXSIMMJLBOLGQG-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.99
Rot. Bonds8

About 5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide

5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide (PubChem CID 168849969) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide
PubChem CID168849969
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide
SMILESCOc1cc(Nc2n[nH]c(-c3ccc(NC(=O)N(C)Cc4ccccc4)cc3)c2C(N)=O)ccn1
InChIInChI=1S/C25H25N7O3/c1-32(15-16-6-4-3-5-7-16)25(34)29-18-10-8-17(9-11-18)22-21(23(26)33)24(31-30-22)28-19-12-13-27-20(14-19)35-2/h3-14H,15H2,1-2H3,(H2,26,33)(H,29,34)(H2,27,28,30,31)
InChIKeyRXSIMMJLBOLGQG-UHFFFAOYSA-N
XLogP3.99
TPSA138.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide (CID 168849969) is 5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide is COc1cc(Nc2n[nH]c(-c3ccc(NC(=O)N(C)Cc4ccccc4)cc3)c2C(N)=O)ccn1.
What is the InChIKey of 5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide?
The InChIKey is RXSIMMJLBOLGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-32(15-16-6-4-3-5-7-16)25(34)29-18-10-8-17(9-11-18)22-21(23(26)33)24(31-30-22)28-19-12-13-27-20(14-19)35-2/h3-14H,15H2,1-2H3,(H2,26,33)(H,29,34)(H2,27,28,30,31).
What are the key properties of 5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide?
5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[benzyl(methyl)carbamoyl]amino]phenyl]-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168849969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).