N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide

C25H23ClN6O3 — CID 53326263

IUPACN-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4ccnc(Cl)c4)ccc3C)c2N)cc1
InChIInChI=1S/C25H23ClN6O3/c1-15-3-6-18(30-24(33)17-9-10-28-22(26)11-17)12-20(15)25(34)31-21-13-29-32(23(21)27)14-16-4-7-19(35-2)8-5-16/h3-13H,14,27H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyPTQGOVTVBLGATN-UHFFFAOYSA-N
MW490.95 g/mol
LogP4.38
Rot. Bonds7

About N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide

N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide (PubChem CID 53326263) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide
PubChem CID53326263
Molecular FormulaC25H23ClN6O3
Molecular Weight490.95 g/mol
Exact Mass490.15
IUPAC NameN-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4ccnc(Cl)c4)ccc3C)c2N)cc1
InChIInChI=1S/C25H23ClN6O3/c1-15-3-6-18(30-24(33)17-9-10-28-22(26)11-17)12-20(15)25(34)31-21-13-29-32(23(21)27)14-16-4-7-19(35-2)8-5-16/h3-13H,14,27H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyPTQGOVTVBLGATN-UHFFFAOYSA-N
XLogP4.38
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide?
The IUPAC name of N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide (CID 53326263) is N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide?
The canonical SMILES for N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide is COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4ccnc(Cl)c4)ccc3C)c2N)cc1.
What is the InChIKey of N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide?
The InChIKey is PTQGOVTVBLGATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c1-15-3-6-18(30-24(33)17-9-10-28-22(26)11-17)12-20(15)25(34)31-21-13-29-32(23(21)27)14-16-4-7-19(35-2)8-5-16/h3-13H,14,27H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide?
N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide has a molecular weight of 490.95 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide is sourced from PubChem (CID 53326263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).