4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid

C16H21F2N3O3 — CID 136558025

IUPAC4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1nc(C(F)F)cc1C1CC1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21F2N3O3/c17-15(18)12-7-13(9-1-2-9)21(20-12)8-14(22)19-11-5-3-10(4-6-11)16(23)24/h7,9-11,15H,1-6,8H2,(H,19,22)(H,23,24)
InChIKeyLMPQZIQGMRZWBU-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.46
Rot. Bonds6

About 4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid

4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 136558025) has the molecular formula C16H21F2N3O3 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID136558025
Molecular FormulaC16H21F2N3O3
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1nc(C(F)F)cc1C1CC1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21F2N3O3/c17-15(18)12-7-13(9-1-2-9)21(20-12)8-14(22)19-11-5-3-10(4-6-11)16(23)24/h7,9-11,15H,1-6,8H2,(H,19,22)(H,23,24)
InChIKeyLMPQZIQGMRZWBU-UHFFFAOYSA-N
XLogP2.46
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}cyclohexanecarboxamide
CID 4771061
3-({3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}carbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17378993
(1R,2S,3S,4S)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 27524691
(1R,2S,3R,4S)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706373
(1R,2S,3R,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98307617
(1R,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98307618
(1S,2R,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100744141
(1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100744150
(1R,2R,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100744154
4-[[2-[3-(Trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229766
4-[2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 120524482
4-[[2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 120524612

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 136558025) is 4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is O=C(Cn1nc(C(F)F)cc1C1CC1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LMPQZIQGMRZWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O3/c17-15(18)12-7-13(9-1-2-9)21(20-12)8-14(22)19-11-5-3-10(4-6-11)16(23)24/h7,9-11,15H,1-6,8H2,(H,19,22)(H,23,24).
What are the key properties of 4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136558025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).