4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide

C20H21ClN6O2 — CID 165415199

IUPAC4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCCn1nc(NC(=O)c2c(C(=O)N3CCC3)cnn2C)cc1-c1cccc(Cl)c1
InChIInChI=1S/C20H21ClN6O2/c1-3-27-16(13-6-4-7-14(21)10-13)11-17(24-27)23-19(28)18-15(12-22-25(18)2)20(29)26-8-5-9-26/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,23,24,28)
InChIKeyJIDUQFRUAQIVLF-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.06
Rot. Bonds5

About 4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide

4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 165415199) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide
PubChem CID165415199
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCCn1nc(NC(=O)c2c(C(=O)N3CCC3)cnn2C)cc1-c1cccc(Cl)c1
InChIInChI=1S/C20H21ClN6O2/c1-3-27-16(13-6-4-7-14(21)10-13)11-17(24-27)23-19(28)18-15(12-22-25(18)2)20(29)26-8-5-9-26/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,23,24,28)
InChIKeyJIDUQFRUAQIVLF-UHFFFAOYSA-N
XLogP3.06
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide (CID 165415199) is 4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide is CCn1nc(NC(=O)c2c(C(=O)N3CCC3)cnn2C)cc1-c1cccc(Cl)c1.
What is the InChIKey of 4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is JIDUQFRUAQIVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-3-27-16(13-6-4-7-14(21)10-13)11-17(24-27)23-19(28)18-15(12-22-25(18)2)20(29)26-8-5-9-26/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,23,24,28).
What are the key properties of 4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-N-[5-(3-chlorophenyl)-1-ethylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 165415199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).