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

C19H20ClN5O3 — CID 19471310

IUPAC3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C19H20ClN5O3/c1-12-18(13(2)25(23-12)10-14-3-5-16(20)6-4-14)22-19(28)15-9-21-24(11-15)8-7-17(26)27/h3-6,9,11H,7-8,10H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyXMNXUTHBJOZLJJ-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.13
Rot. Bonds7

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

3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471310) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19471310
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C19H20ClN5O3/c1-12-18(13(2)25(23-12)10-14-3-5-16(20)6-4-14)22-19(28)15-9-21-24(11-15)8-7-17(26)27/h3-6,9,11H,7-8,10H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyXMNXUTHBJOZLJJ-UHFFFAOYSA-N
XLogP3.13
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471099
1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505087
3-[4-[[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471409
3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088711
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19407710
3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471259
4-chloro-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19479198
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethylbenzamide
CID 19338051
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19551963
3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471400
3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471227
4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19337852

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19471310) is 3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cnn(CCC(=O)O)c1.
What is the InChIKey of 3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is XMNXUTHBJOZLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-12-18(13(2)25(23-12)10-14-3-5-16(20)6-4-14)22-19(28)15-9-21-24(11-15)8-7-17(26)27/h3-6,9,11H,7-8,10H2,1-2H3,(H,22,28)(H,26,27).
What are the key properties of 3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 401.85 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).