2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid

C14H19F2N3O3 — CID 120696423

IUPAC2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C14H19F2N3O3/c1-13(2,12(21)22)19-8-10(7-17-19)18-11(20)9-3-5-14(15,16)6-4-9/h7-9H,3-6H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyIQHUZSCCSVDQMN-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.47
Rot. Bonds4

About 2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120696423) has the molecular formula C14H19F2N3O3 and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120696423
Molecular FormulaC14H19F2N3O3
Molecular Weight315.32 g/mol
Exact Mass315.14
IUPAC Name2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C14H19F2N3O3/c1-13(2,12(21)22)19-8-10(7-17-19)18-11(20)9-3-5-14(15,16)6-4-9/h7-9H,3-6H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyIQHUZSCCSVDQMN-UHFFFAOYSA-N
XLogP2.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[4-(spiro[2.2]pentane-2-carbonylamino)pyrazol-1-yl]propanoic acid
CID 122108714
2-[4-[(1-ethylcyclopentanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697765
2-[4-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696424
2-[4-[[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696867
2-[4-[(2-cyclohexylacetyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696628
2-methyl-2-[4-[[1-(2-methylpropyl)cyclobutanecarbonyl]amino]pyrazol-1-yl]propanoic acid
CID 120697304
2-[4-[[2-(cyclopropylmethoxy)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696993
2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120697414
2-[4-[(1-benzylcyclopropanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696283
2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696592
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
2-[4-(2,3-dimethylpentanoylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697322

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120696423) is 2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)C2CCC(F)(F)CC2)cn1.
What is the InChIKey of 2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is IQHUZSCCSVDQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O3/c1-13(2,12(21)22)19-8-10(7-17-19)18-11(20)9-3-5-14(15,16)6-4-9/h7-9H,3-6H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 315.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,4-difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120696423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).