N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide

C18H17ClN4O2 — CID 155512307

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)C1CC(=O)C1
InChIInChI=1S/C18H17ClN4O2/c1-11(21-18(25)14-6-15(24)7-14)10-23-5-4-17(22-23)12-2-3-13(9-20)16(19)8-12/h2-5,8,11,14H,6-7,10H2,1H3,(H,21,25)/t11-/m0/s1
InChIKeyIGJIAQCEUQLAAV-NSHDSACASA-N
MW356.81 g/mol
LogP2.56
Rot. Bonds5

About N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide (PubChem CID 155512307) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide
PubChem CID155512307
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)C1CC(=O)C1
InChIInChI=1S/C18H17ClN4O2/c1-11(21-18(25)14-6-15(24)7-14)10-23-5-4-17(22-23)12-2-3-13(9-20)16(19)8-12/h2-5,8,11,14H,6-7,10H2,1H3,(H,21,25)/t11-/m0/s1
InChIKeyIGJIAQCEUQLAAV-NSHDSACASA-N
XLogP2.56
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide (CID 155512307) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)C1CC(=O)C1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide?
The InChIKey is IGJIAQCEUQLAAV-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-11(21-18(25)14-6-15(24)7-14)10-23-5-4-17(22-23)12-2-3-13(9-20)16(19)8-12/h2-5,8,11,14H,6-7,10H2,1H3,(H,21,25)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide has a molecular weight of 356.81 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-oxocyclobutane-1-carboxamide is sourced from PubChem (CID 155512307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).