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

C22H20Cl2N8O2 — CID 165415157

IUPAC4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccn(Cc2cn(-c3ccc(Cl)c(Cl)c3)cn2)n1
InChIInChI=1S/C22H20Cl2N8O2/c1-29-20(16(10-26-29)22(34)30-6-2-7-30)21(33)27-19-5-8-32(28-19)12-14-11-31(13-25-14)15-3-4-17(23)18(24)9-15/h3-5,8-11,13H,2,6-7,12H2,1H3,(H,27,28,33)
InChIKeyPTKCKIHXZNQOTQ-UHFFFAOYSA-N
MW499.36 g/mol
LogP3.26
Rot. Bonds6

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

4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 165415157) has the molecular formula C22H20Cl2N8O2 and a molecular weight of 499.36 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
PubChem CID165415157
Molecular FormulaC22H20Cl2N8O2
Molecular Weight499.36 g/mol
Exact Mass498.11
IUPAC Name4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccn(Cc2cn(-c3ccc(Cl)c(Cl)c3)cn2)n1
InChIInChI=1S/C22H20Cl2N8O2/c1-29-20(16(10-26-29)22(34)30-6-2-7-30)21(33)27-19-5-8-32(28-19)12-14-11-31(13-25-14)15-3-4-17(23)18(24)9-15/h3-5,8-11,13H,2,6-7,12H2,1H3,(H,27,28,33)
InChIKeyPTKCKIHXZNQOTQ-UHFFFAOYSA-N
XLogP3.26
TPSA102.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide (CID 165415157) is 4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide is Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccn(Cc2cn(-c3ccc(Cl)c(Cl)c3)cn2)n1.
What is the InChIKey of 4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is PTKCKIHXZNQOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N8O2/c1-29-20(16(10-26-29)22(34)30-6-2-7-30)21(33)27-19-5-8-32(28-19)12-14-11-31(13-25-14)15-3-4-17(23)18(24)9-15/h3-5,8-11,13H,2,6-7,12H2,1H3,(H,27,28,33).
What are the key properties of 4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 499.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-N-[1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 165415157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).