N-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide

C20H22ClN7O — CID 118946416

IUPACN-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide
SMILESO=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
InChIInChI=1S/C20H22ClN7O/c21-16-3-1-14(2-4-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,23,29)
InChIKeyMOWCUCXGYVJUHU-UHFFFAOYSA-N
MW411.90 g/mol
LogP2.13
Rot. Bonds7

About N-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide

N-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide (PubChem CID 118946416) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is N-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide
PubChem CID118946416
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC NameN-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide
SMILESO=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
InChIInChI=1S/C20H22ClN7O/c21-16-3-1-14(2-4-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,23,29)
InChIKeyMOWCUCXGYVJUHU-UHFFFAOYSA-N
XLogP2.13
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide?
The IUPAC name of N-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide (CID 118946416) is N-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide.
What is the SMILES notation for N-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide?
The canonical SMILES for N-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide is O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1.
What is the InChIKey of N-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide?
The InChIKey is MOWCUCXGYVJUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c21-16-3-1-14(2-4-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,23,29).
What are the key properties of N-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide?
N-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide has a molecular weight of 411.90 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyltriazole-4-carboxamide is sourced from PubChem (CID 118946416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).