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

C19H19ClFN5O3 — CID 19487672

IUPAC2-[5-[[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)c1ccnn1C(C)C(=O)O
InChIInChI=1S/C19H19ClFN5O3/c1-10-17(23-18(27)16-6-7-22-26(16)12(3)19(28)29)11(2)25(24-10)9-13-4-5-14(21)8-15(13)20/h4-8,12H,9H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyBPXBXQQAOUGMOP-UHFFFAOYSA-N
MW419.84 g/mol
LogP3.44
Rot. Bonds6

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

2-[5-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19487672) has the molecular formula C19H19ClFN5O3 and a molecular weight of 419.84 g/mol. Its IUPAC name is 2-[5-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19487672
Molecular FormulaC19H19ClFN5O3
Molecular Weight419.84 g/mol
Exact Mass419.12
IUPAC Name2-[5-[[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)c1ccnn1C(C)C(=O)O
InChIInChI=1S/C19H19ClFN5O3/c1-10-17(23-18(27)16-6-7-22-26(16)12(3)19(28)29)11(2)25(24-10)9-13-4-5-14(21)8-15(13)20/h4-8,12H,9H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyBPXBXQQAOUGMOP-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-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504685
2-[5-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485826
2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482340
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]-2,6-dimethoxybenzamide
CID 19393963
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19393901
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]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478466
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467347
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19393892
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 19509496
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19487672) is 2-[5-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[[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)c1ccnn1C(C)C(=O)O.
What is the InChIKey of 2-[5-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is BPXBXQQAOUGMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O3/c1-10-17(23-18(27)16-6-7-22-26(16)12(3)19(28)29)11(2)25(24-10)9-13-4-5-14(21)8-15(13)20/h4-8,12H,9H2,1-3H3,(H,23,27)(H,28,29).
What are the key properties of 2-[5-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[5-[[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-[5-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19487672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).