2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid

C19H19ClFN5O3 — CID 19504685

IUPAC2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cnn(C(C)C(=O)O)c1
InChIInChI=1S/C19H19ClFN5O3/c1-10-17(23-18(27)14-7-22-25(9-14)12(3)19(28)29)11(2)26(24-10)8-13-4-5-15(21)6-16(13)20/h4-7,9,12H,8H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyOXHWXEGMFLSPGX-UHFFFAOYSA-N
MW419.84 g/mol
LogP3.44
Rot. Bonds6

About 2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid

2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504685) has the molecular formula C19H19ClFN5O3 and a molecular weight of 419.84 g/mol. Its IUPAC name is 2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19504685
Molecular FormulaC19H19ClFN5O3
Molecular Weight419.84 g/mol
Exact Mass419.12
IUPAC Name2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cnn(C(C)C(=O)O)c1
InChIInChI=1S/C19H19ClFN5O3/c1-10-17(23-18(27)14-7-22-25(9-14)12(3)19(28)29)11(2)26(24-10)8-13-4-5-15(21)6-16(13)20/h4-7,9,12H,8H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyOXHWXEGMFLSPGX-UHFFFAOYSA-N
XLogP3.44
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487672
2-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19537655
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19393901
2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504766
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide
CID 19393963
2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504583
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-iodobenzamide
CID 19346969
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 19509496
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19393941
2-(4-chloropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19538527
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478466
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494580

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19504685) is 2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cnn(C(C)C(=O)O)c1.
What is the InChIKey of 2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is OXHWXEGMFLSPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O3/c1-10-17(23-18(27)14-7-22-25(9-14)12(3)19(28)29)11(2)26(24-10)8-13-4-5-15(21)6-16(13)20/h4-7,9,12H,8H2,1-3H3,(H,23,27)(H,28,29).
What are the key properties of 2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 419.84 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).