2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide

C19H19BrN4O2 — CID 139539326

IUPAC2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide
SMILESCn1cc(NC(=O)C2CCCCC2C(=O)c2ccc(Br)cc2)c(C#N)n1
InChIInChI=1S/C19H19BrN4O2/c1-24-11-17(16(10-21)23-24)22-19(26)15-5-3-2-4-14(15)18(25)12-6-8-13(20)9-7-12/h6-9,11,14-15H,2-5H2,1H3,(H,22,26)
InChIKeyCQVUCRGSSDFOCS-UHFFFAOYSA-N
MW415.29 g/mol
LogP3.68
Rot. Bonds4

About 2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide

2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide (PubChem CID 139539326) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide
PubChem CID139539326
Molecular FormulaC19H19BrN4O2
Molecular Weight415.29 g/mol
Exact Mass414.07
IUPAC Name2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide
SMILESCn1cc(NC(=O)C2CCCCC2C(=O)c2ccc(Br)cc2)c(C#N)n1
InChIInChI=1S/C19H19BrN4O2/c1-24-11-17(16(10-21)23-24)22-19(26)15-5-3-2-4-14(15)18(25)12-6-8-13(20)9-7-12/h6-9,11,14-15H,2-5H2,1H3,(H,22,26)
InChIKeyCQVUCRGSSDFOCS-UHFFFAOYSA-N
XLogP3.68
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of 2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide (CID 139539326) is 2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide is Cn1cc(NC(=O)C2CCCCC2C(=O)c2ccc(Br)cc2)c(C#N)n1.
What is the InChIKey of 2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide?
The InChIKey is CQVUCRGSSDFOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2/c1-24-11-17(16(10-21)23-24)22-19(26)15-5-3-2-4-14(15)18(25)12-6-8-13(20)9-7-12/h6-9,11,14-15H,2-5H2,1H3,(H,22,26).
What are the key properties of 2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide?
2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide has a molecular weight of 415.29 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 139539326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).