(2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid

C16H17ClFN3O3 — CID 97283830

IUPAC(2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid
SMILESCCCn1cc(C(=O)N[C@H](C(=O)O)c2ccc(F)c(Cl)c2)c(C)n1
InChIInChI=1S/C16H17ClFN3O3/c1-3-6-21-8-11(9(2)20-21)15(22)19-14(16(23)24)10-4-5-13(18)12(17)7-10/h4-5,7-8,14H,3,6H2,1-2H3,(H,19,22)(H,23,24)/t14-/m0/s1
InChIKeyBTDGMBMXKOGAIV-AWEZNQCLSA-N
MW353.78 g/mol
LogP2.95
Rot. Bonds6

About (2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid

(2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid (PubChem CID 97283830) has the molecular formula C16H17ClFN3O3 and a molecular weight of 353.78 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid
PubChem CID97283830
Molecular FormulaC16H17ClFN3O3
Molecular Weight353.78 g/mol
Exact Mass353.09
IUPAC Name(2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid
SMILESCCCn1cc(C(=O)N[C@H](C(=O)O)c2ccc(F)c(Cl)c2)c(C)n1
InChIInChI=1S/C16H17ClFN3O3/c1-3-6-21-8-11(9(2)20-21)15(22)19-14(16(23)24)10-4-5-13(18)12(17)7-10/h4-5,7-8,14H,3,6H2,1-2H3,(H,19,22)(H,23,24)/t14-/m0/s1
InChIKeyBTDGMBMXKOGAIV-AWEZNQCLSA-N
XLogP2.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 97205039
2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid
CID 120533542
N-[3-(dimethylamino)-1-phenylpropyl]-3-methyl-1-propylpyrazole-4-carboxamide
CID 118796171
3-methyl-1-propyl-N-[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide
CID 125175780
3-methyl-1-propylpyrazole-4-carbonyl chloride
CID 15616731
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 61266688
(2R)-2-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid
CID 97286145
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 136558217
2-(3-chloro-4-fluorophenyl)-2-ethoxyacetic acid
CID 83224808
2-(3-chloro-4-fluorophenyl)-2-(diethylamino)acetic acid
CID 81154831
(2S)-2-[(5-chloro-2-methylbenzoyl)amino]-2-phenylacetic acid
CID 104896991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid?
The IUPAC name of (2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid (CID 97283830) is (2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid is CCCn1cc(C(=O)N[C@H](C(=O)O)c2ccc(F)c(Cl)c2)c(C)n1.
What is the InChIKey of (2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid?
The InChIKey is BTDGMBMXKOGAIV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17ClFN3O3/c1-3-6-21-8-11(9(2)20-21)15(22)19-14(16(23)24)10-4-5-13(18)12(17)7-10/h4-5,7-8,14H,3,6H2,1-2H3,(H,19,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid?
(2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid has a molecular weight of 353.78 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 97283830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).