4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

C18H21FN4O3 — CID 122085082

IUPAC4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1cnn(-c2ccc(NC(=O)NC3CCC(C(=O)O)CC3)cc2F)c1
InChIInChI=1S/C18H21FN4O3/c1-11-9-20-23(10-11)16-7-6-14(8-15(16)19)22-18(26)21-13-4-2-12(3-5-13)17(24)25/h6-10,12-13H,2-5H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyODKGOAIOCSFHFR-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.08
Rot. Bonds4

About 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122085082) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122085082
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1cnn(-c2ccc(NC(=O)NC3CCC(C(=O)O)CC3)cc2F)c1
InChIInChI=1S/C18H21FN4O3/c1-11-9-20-23(10-11)16-7-6-14(8-15(16)19)22-18(26)21-13-4-2-12(3-5-13)17(24)25/h6-10,12-13H,2-5H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyODKGOAIOCSFHFR-UHFFFAOYSA-N
XLogP3.08
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122080093
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide
CID 166408288
1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437782
1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea
CID 99794107
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 119330858
cis-(1R,3S)-3-[(3,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324149
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]acetamide
CID 119796616
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 146088881
3-fluoro-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 71874249
4-[(3-cyclopropyl-4-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092618
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea
CID 126794238

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122085082) is 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is Cc1cnn(-c2ccc(NC(=O)NC3CCC(C(=O)O)CC3)cc2F)c1.
What is the InChIKey of 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ODKGOAIOCSFHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-11-9-20-23(10-11)16-7-6-14(8-15(16)19)22-18(26)21-13-4-2-12(3-5-13)17(24)25/h6-10,12-13H,2-5H2,1H3,(H,24,25)(H2,21,22,26).
What are the key properties of 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122085082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).