2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid

C18H22ClN3O3 — CID 139598008

IUPAC2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid
SMILESCCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C(=O)O)cc2)c1Cl
InChIInChI=1S/C18H22ClN3O3/c1-5-13-14(19)15(22(4)21-13)16(23)20-10-11-6-8-12(9-7-11)18(2,3)17(24)25/h6-9H,5,10H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyYISVBMLWWYJBHG-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.93
Rot. Bonds6

About 2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid

2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid (PubChem CID 139598008) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid
PubChem CID139598008
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid
SMILESCCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C(=O)O)cc2)c1Cl
InChIInChI=1S/C18H22ClN3O3/c1-5-13-14(19)15(22(4)21-13)16(23)20-10-11-6-8-12(9-7-11)18(2,3)17(24)25/h6-9H,5,10H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyYISVBMLWWYJBHG-UHFFFAOYSA-N
XLogP2.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

Tebufenpyrad
CID 86354
5-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-2-methylpyrazole-3-carboxamide
CID 59678617
2-[4-[[[4-Chloro-5-(1-hydroxyethyl)-2-methylpyrazole-3-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid
CID 139594990
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
2-{[(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)carbonyl]amino}-2-phenylacetic acid
CID 3715136
N-(4-tert-butylphenyl)-4-chloro-2-methyl-5-propylpyrazole-3-carboxamide
CID 1235357
methyl 2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}-2-phenylacetate
CID 3812360
4-[1-[[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]amino]ethyl]Benzoic acid
CID 155538389
2-[4-[1-[(1-Methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid
CID 155559154
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide
CID 25137066
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide
CID 25137068
2-[1-[[4-[(4-Tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071662

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid (CID 139598008) is 2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid is CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C(=O)O)cc2)c1Cl.
What is the InChIKey of 2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid?
The InChIKey is YISVBMLWWYJBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-5-13-14(19)15(22(4)21-13)16(23)20-10-11-6-8-12(9-7-11)18(2,3)17(24)25/h6-9H,5,10H2,1-4H3,(H,20,23)(H,24,25).
What are the key properties of 2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid?
2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid has a molecular weight of 363.85 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 139598008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).