2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid

C21H27N3O3 — CID 119213968

IUPAC2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)NC(C(=O)O)C3CC3)c2C)cc1
InChIInChI=1S/C21H27N3O3/c1-13-4-6-16(7-5-13)12-24-15(3)18(14(2)23-24)10-11-19(25)22-20(21(26)27)17-8-9-17/h4-7,17,20H,8-12H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyZUCQAPKYUZGHQO-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.77
Rot. Bonds8

About 2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid

2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid (PubChem CID 119213968) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid
PubChem CID119213968
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)NC(C(=O)O)C3CC3)c2C)cc1
InChIInChI=1S/C21H27N3O3/c1-13-4-6-16(7-5-13)12-24-15(3)18(14(2)23-24)10-11-19(25)22-20(21(26)27)17-8-9-17/h4-7,17,20H,8-12H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyZUCQAPKYUZGHQO-UHFFFAOYSA-N
XLogP2.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 119125103
N-(3-aminopropyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119407891
N-[3-(aminomethyl)pentan-3-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119571153
N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride
CID 119422553
N-(1-amino-2,4-dimethylpentan-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119599585
(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115855
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124686651
2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-N-propan-2-ylacetamide
CID 86809135
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one;hydrochloride
CID 119436856
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,3-dicyclopropylpropanamide
CID 48574002
2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid
CID 119955113
2-cyclopropyl-2-[3-(2-methylpyrazol-3-yl)propanoylamino]acetic acid
CID 120521290

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid (CID 119213968) is 2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid is Cc1ccc(Cn2nc(C)c(CCC(=O)NC(C(=O)O)C3CC3)c2C)cc1.
What is the InChIKey of 2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid?
The InChIKey is ZUCQAPKYUZGHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13-4-6-16(7-5-13)12-24-15(3)18(14(2)23-24)10-11-19(25)22-20(21(26)27)17-8-9-17/h4-7,17,20H,8-12H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid?
2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid has a molecular weight of 369.47 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid is sourced from PubChem (CID 119213968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).