4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide

C13H18F2N4O2 — CID 146130721

IUPAC4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)C2CCCC(F)(F)C2)c(C(N)=O)n1
InChIInChI=1S/C13H18F2N4O2/c1-2-19-7-9(10(18-19)11(16)20)17-12(21)8-4-3-5-13(14,15)6-8/h7-8H,2-6H2,1H3,(H2,16,20)(H,17,21)
InChIKeyVLDXWUAAOMDQDR-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.77
Rot. Bonds4

About 4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide

4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide (PubChem CID 146130721) has the molecular formula C13H18F2N4O2 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide
PubChem CID146130721
Molecular FormulaC13H18F2N4O2
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Name4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)C2CCCC(F)(F)C2)c(C(N)=O)n1
InChIInChI=1S/C13H18F2N4O2/c1-2-19-7-9(10(18-19)11(16)20)17-12(21)8-4-3-5-13(14,15)6-8/h7-8H,2-6H2,1H3,(H2,16,20)(H,17,21)
InChIKeyVLDXWUAAOMDQDR-UHFFFAOYSA-N
XLogP1.77
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide (CID 146130721) is 4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide is CCn1cc(NC(=O)C2CCCC(F)(F)C2)c(C(N)=O)n1.
What is the InChIKey of 4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide?
The InChIKey is VLDXWUAAOMDQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O2/c1-2-19-7-9(10(18-19)11(16)20)17-12(21)8-4-3-5-13(14,15)6-8/h7-8H,2-6H2,1H3,(H2,16,20)(H,17,21).
What are the key properties of 4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide?
4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide has a molecular weight of 300.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 146130721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).