3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide

C17H17ClN6O2 — CID 136584354

IUPAC3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide
SMILESCN(C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)C1CC(C(N)=O)C1
InChIInChI=1S/C17H17ClN6O2/c1-23(13-7-10(8-13)16(20)25)17(26)21-15-4-5-24(22-15)14-3-2-12(18)6-11(14)9-19/h2-6,10,13H,7-8H2,1H3,(H2,20,25)(H,21,22,26)
InChIKeyLKBPVRHRFNJZNI-UHFFFAOYSA-N
MW372.82 g/mol
LogP2.12
Rot. Bonds4

About 3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide

3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide (PubChem CID 136584354) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is 3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide
PubChem CID136584354
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide
SMILESCN(C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)C1CC(C(N)=O)C1
InChIInChI=1S/C17H17ClN6O2/c1-23(13-7-10(8-13)16(20)25)17(26)21-15-4-5-24(22-15)14-3-2-12(18)6-11(14)9-19/h2-6,10,13H,7-8H2,1H3,(H2,20,25)(H,21,22,26)
InChIKeyLKBPVRHRFNJZNI-UHFFFAOYSA-N
XLogP2.12
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide?
The IUPAC name of 3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide (CID 136584354) is 3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide is CN(C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)C1CC(C(N)=O)C1.
What is the InChIKey of 3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide?
The InChIKey is LKBPVRHRFNJZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c1-23(13-7-10(8-13)16(20)25)17(26)21-15-4-5-24(22-15)14-3-2-12(18)6-11(14)9-19/h2-6,10,13H,7-8H2,1H3,(H2,20,25)(H,21,22,26).
What are the key properties of 3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide?
3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide has a molecular weight of 372.82 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chloro-2-cyanophenyl)pyrazol-3-yl]carbamoyl-methylamino]cyclobutane-1-carboxamide is sourced from PubChem (CID 136584354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).