1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

C19H19ClFN5O3 — CID 19470741

IUPAC1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)CCn1ccc(C(=O)O)n1
InChIInChI=1S/C19H19ClFN5O3/c1-11-18(22-17(27)6-8-25-7-5-16(24-25)19(28)29)12(2)26(23-11)10-13-3-4-14(21)9-15(13)20/h3-5,7,9H,6,8,10H2,1-2H3,(H,22,27)(H,28,29)
InChIKeyWRIGISGDWDOIKH-UHFFFAOYSA-N
MW419.84 g/mol
LogP3.26
Rot. Bonds7

About 1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470741) has the molecular formula C19H19ClFN5O3 and a molecular weight of 419.84 g/mol. Its IUPAC name is 1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470741
Molecular FormulaC19H19ClFN5O3
Molecular Weight419.84 g/mol
Exact Mass419.12
IUPAC Name1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)CCn1ccc(C(=O)O)n1
InChIInChI=1S/C19H19ClFN5O3/c1-11-18(22-17(27)6-8-25-7-5-16(24-25)19(28)29)12(2)26(23-11)10-13-3-4-14(21)9-15(13)20/h3-5,7,9H,6,8,10H2,1-2H3,(H,22,27)(H,28,29)
InChIKeyWRIGISGDWDOIKH-UHFFFAOYSA-N
XLogP3.26
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19543812
3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19565703
1-[3-[[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470895
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541874
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276297
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19277222
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555850
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-iodobenzamide
CID 19346969
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630
1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470570
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide
CID 19393963
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19345538

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470741) is 1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)CCn1ccc(C(=O)O)n1.
What is the InChIKey of 1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is WRIGISGDWDOIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O3/c1-11-18(22-17(27)6-8-25-7-5-16(24-25)19(28)29)12(2)26(23-11)10-13-3-4-14(21)9-15(13)20/h3-5,7,9H,6,8,10H2,1-2H3,(H,22,27)(H,28,29).
What are the key properties of 1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 419.84 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).