2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid

C15H18ClN3O2 — CID 122043892

IUPAC2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H18ClN3O2/c1-11(2)18(10-15(20)21)8-12-7-17-19(9-12)14-5-3-13(16)4-6-14/h3-7,9,11H,8,10H2,1-2H3,(H,20,21)
InChIKeyVVFAKJLDYRXWLL-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.82
Rot. Bonds6

About 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid

2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid (PubChem CID 122043892) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid
PubChem CID122043892
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H18ClN3O2/c1-11(2)18(10-15(20)21)8-12-7-17-19(9-12)14-5-3-13(16)4-6-14/h3-7,9,11H,8,10H2,1-2H3,(H,20,21)
InChIKeyVVFAKJLDYRXWLL-UHFFFAOYSA-N
XLogP2.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
2-[propan-2-yl-[(4-propan-2-ylphenyl)methyl]amino]acetic acid
CID 39352014
N-[2-(4-chlorophenoxy)ethyl]-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide
CID 55916272
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide
CID 86968262
2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041410
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 24648761
4-chloro-2-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17495378
2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276875
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 86970383
4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide
CID 24609791
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538
2-[(3-bromo-4-chlorophenyl)methyl-propan-2-ylamino]acetic acid
CID 83240855

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid (CID 122043892) is 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)Cc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid?
The InChIKey is VVFAKJLDYRXWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-11(2)18(10-15(20)21)8-12-7-17-19(9-12)14-5-3-13(16)4-6-14/h3-7,9,11H,8,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid?
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid has a molecular weight of 307.78 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 122043892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).