4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide

C22H26N6O3 — CID 71288529

IUPAC4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCOc1cccc(-c2cn(C)c(CCNC(=O)c3c(C(=O)N4CCC4)cnn3C)n2)c1
InChIInChI=1S/C22H26N6O3/c1-26-14-18(15-6-4-7-16(12-15)31-3)25-19(26)8-9-23-21(29)20-17(13-24-27(20)2)22(30)28-10-5-11-28/h4,6-7,12-14H,5,8-11H2,1-3H3,(H,23,29)
InChIKeyNTDFXSYQNMBSNZ-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.65
Rot. Bonds7

About 4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide

4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 71288529) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID71288529
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCOc1cccc(-c2cn(C)c(CCNC(=O)c3c(C(=O)N4CCC4)cnn3C)n2)c1
InChIInChI=1S/C22H26N6O3/c1-26-14-18(15-6-4-7-16(12-15)31-3)25-19(26)8-9-23-21(29)20-17(13-24-27(20)2)22(30)28-10-5-11-28/h4,6-7,12-14H,5,8-11H2,1-3H3,(H,23,29)
InChIKeyNTDFXSYQNMBSNZ-UHFFFAOYSA-N
XLogP1.65
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.65
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-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide (CID 71288529) is 4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide is COc1cccc(-c2cn(C)c(CCNC(=O)c3c(C(=O)N4CCC4)cnn3C)n2)c1.
What is the InChIKey of 4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is NTDFXSYQNMBSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-26-14-18(15-6-4-7-16(12-15)31-3)25-19(26)8-9-23-21(29)20-17(13-24-27(20)2)22(30)28-10-5-11-28/h4,6-7,12-14H,5,8-11H2,1-3H3,(H,23,29).
What are the key properties of 4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-N-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 1.65, 7 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-[2-[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 71288529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).