1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

C19H20ClN5O3 — CID 19505087

IUPAC1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)C(C)n1cc(C(=O)O)cn1
InChIInChI=1S/C19H20ClN5O3/c1-11-17(12(2)25(23-11)9-14-4-6-16(20)7-5-14)22-18(26)13(3)24-10-15(8-21-24)19(27)28/h4-8,10,13H,9H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyUCHFHGNYGFUWHR-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.30
Rot. Bonds6

About 1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19505087) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19505087
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)C(C)n1cc(C(=O)O)cn1
InChIInChI=1S/C19H20ClN5O3/c1-11-17(12(2)25(23-11)9-14-4-6-16(20)7-5-14)22-18(26)13(3)24-10-15(8-21-24)19(27)28/h4-8,10,13H,9H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyUCHFHGNYGFUWHR-UHFFFAOYSA-N
XLogP3.30
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504909
2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19411981
2-(4-chloropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19538527
3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471310
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551545
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19409753
2-(4-bromopyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19405897
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19564218
2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide
CID 19338080
(2S)-N-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-(4-phenylpyrazol-1-yl)propanamide
CID 124938375
(2R)-N-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-(4-phenylpyrazol-1-yl)propanamide
CID 124938376
1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505037

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19505087) is 1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)C(C)n1cc(C(=O)O)cn1.
What is the InChIKey of 1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is UCHFHGNYGFUWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-11-17(12(2)25(23-11)9-14-4-6-16(20)7-5-14)22-18(26)13(3)24-10-15(8-21-24)19(27)28/h4-8,10,13H,9H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of 1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 401.85 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19505087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).