2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid

C17H18ClN3O3 — CID 119172518

IUPAC2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid
SMILESCc1ccc(-n2ncc(C(=O)N(C)CC(=O)O)c2C2CC2)cc1Cl
InChIInChI=1S/C17H18ClN3O3/c1-10-3-6-12(7-14(10)18)21-16(11-4-5-11)13(8-19-21)17(24)20(2)9-15(22)23/h3,6-8,11H,4-5,9H2,1-2H3,(H,22,23)
InChIKeyFJPQHVVCCJBZFJ-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.87
Rot. Bonds5

About 2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid

2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid (PubChem CID 119172518) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid
PubChem CID119172518
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid
SMILESCc1ccc(-n2ncc(C(=O)N(C)CC(=O)O)c2C2CC2)cc1Cl
InChIInChI=1S/C17H18ClN3O3/c1-10-3-6-12(7-14(10)18)21-16(11-4-5-11)13(8-19-21)17(24)20(2)9-15(22)23/h3,6-8,11H,4-5,9H2,1-2H3,(H,22,23)
InChIKeyFJPQHVVCCJBZFJ-UHFFFAOYSA-N
XLogP2.87
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid (CID 119172518) is 2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid is Cc1ccc(-n2ncc(C(=O)N(C)CC(=O)O)c2C2CC2)cc1Cl.
What is the InChIKey of 2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid?
The InChIKey is FJPQHVVCCJBZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-10-3-6-12(7-14(10)18)21-16(11-4-5-11)13(8-19-21)17(24)20(2)9-15(22)23/h3,6-8,11H,4-5,9H2,1-2H3,(H,22,23).
What are the key properties of 2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid?
2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid has a molecular weight of 347.80 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 119172518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).