4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid

C18H20ClFN4O3 — CID 166808577

IUPAC4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid
SMILESCn1nc(C2CCC(C(=O)O)CC2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C18H20ClFN4O3/c1-24-16(21)14(17(25)22-11-6-7-13(20)12(19)8-11)15(23-24)9-2-4-10(5-3-9)18(26)27/h6-10H,2-5,21H2,1H3,(H,22,25)(H,26,27)
InChIKeyXCHZTXKATWJPRX-UHFFFAOYSA-N
MW394.83 g/mol
LogP3.41
Rot. Bonds4

About 4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid

4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 166808577) has the molecular formula C18H20ClFN4O3 and a molecular weight of 394.83 g/mol. Its IUPAC name is 4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid
PubChem CID166808577
Molecular FormulaC18H20ClFN4O3
Molecular Weight394.83 g/mol
Exact Mass394.12
IUPAC Name4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid
SMILESCn1nc(C2CCC(C(=O)O)CC2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C18H20ClFN4O3/c1-24-16(21)14(17(25)22-11-6-7-13(20)12(19)8-11)15(23-24)9-2-4-10(5-3-9)18(26)27/h6-10H,2-5,21H2,1H3,(H,22,25)(H,26,27)
InChIKeyXCHZTXKATWJPRX-UHFFFAOYSA-N
XLogP3.41
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(3-methylsulfonylcyclopentyl)pyrazole-4-carboxamide
CID 175160533
5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide
CID 175410683
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(6-oxo-3-bicyclo[3.2.0]heptanyl)pyrazole-4-carboxamide
CID 166793571
5-amino-3-[5-(azetidin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 166593095
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 150816013
5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide
CID 175160684
5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 166810163
5-amino-N-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 156897590
5-amino-3-[5-[benzenesulfonyl(difluoro)methyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 163875798
3-[(2R,3aR)-4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 167844725
N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide
CID 156897335
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810032

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid (CID 166808577) is 4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid is Cn1nc(C2CCC(C(=O)O)CC2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is XCHZTXKATWJPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O3/c1-24-16(21)14(17(25)22-11-6-7-13(20)12(19)8-11)15(23-24)9-2-4-10(5-3-9)18(26)27/h6-10H,2-5,21H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid?
4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 394.83 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166808577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).