4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide

C20H22N6O3 — CID 165415325

IUPAC4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(Cn2ccc(NC(=O)c3c(C(=O)N4CCC4)cnn3C)n2)cc1
InChIInChI=1S/C20H22N6O3/c1-24-18(16(12-21-24)20(28)25-9-3-10-25)19(27)22-17-8-11-26(23-17)13-14-4-6-15(29-2)7-5-14/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,22,23,27)
InChIKeyGBUKMZXYFYLWNK-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.77
Rot. Bonds6

About 4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide

4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 165415325) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
PubChem CID165415325
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(Cn2ccc(NC(=O)c3c(C(=O)N4CCC4)cnn3C)n2)cc1
InChIInChI=1S/C20H22N6O3/c1-24-18(16(12-21-24)20(28)25-9-3-10-25)19(27)22-17-8-11-26(23-17)13-14-4-6-15(29-2)7-5-14/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,22,23,27)
InChIKeyGBUKMZXYFYLWNK-UHFFFAOYSA-N
XLogP1.77
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide (CID 165415325) is 4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide is COc1ccc(Cn2ccc(NC(=O)c3c(C(=O)N4CCC4)cnn3C)n2)cc1.
What is the InChIKey of 4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is GBUKMZXYFYLWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-24-18(16(12-21-24)20(28)25-9-3-10-25)19(27)22-17-8-11-26(23-17)13-14-4-6-15(29-2)7-5-14/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,22,23,27).
What are the key properties of 4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 165415325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).