4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid

C16H19N3O3 — CID 84613407

IUPAC4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid
SMILESCc1n[nH]c(C)c1CCC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H19N3O3/c1-10-14(11(2)19-18-10)7-8-15(20)17-9-12-3-5-13(6-4-12)16(21)22/h3-6H,7-9H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyUPKCCZHBJWMOKU-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.97
Rot. Bonds6

About 4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid

4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid (PubChem CID 84613407) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid
PubChem CID84613407
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid
SMILESCc1n[nH]c(C)c1CCC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H19N3O3/c1-10-14(11(2)19-18-10)7-8-15(20)17-9-12-3-5-13(6-4-12)16(21)22/h3-6H,7-9H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyUPKCCZHBJWMOKU-UHFFFAOYSA-N
XLogP1.97
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid
CID 43171937
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)propanamide
CID 110731059
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(quinolin-2-ylmethyl)propanamide
CID 166207351
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-phenylacetamide
CID 110442349
N-butyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 110685526
4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]-N-methylbenzamide
CID 17437803
4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119182646
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N'-(1-phenylethenyl)propanehydrazide
CID 5054888
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]propanamide
CID 5392898
3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride
CID 47000616
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 91761757
3-amino-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]propanamide
CID 110460201

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid (CID 84613407) is 4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid is Cc1n[nH]c(C)c1CCC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid?
The InChIKey is UPKCCZHBJWMOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10-14(11(2)19-18-10)7-8-15(20)17-9-12-3-5-13(6-4-12)16(21)22/h3-6H,7-9H2,1-2H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid?
4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid has a molecular weight of 301.35 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 84613407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).