2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid

C17H21N5O4 — CID 119231174

IUPAC2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C17H21N5O4/c1-21(11-13-5-3-2-4-6-13)17(26)18-9-7-15(23)19-14-8-10-22(20-14)12-16(24)25/h2-6,8,10H,7,9,11-12H2,1H3,(H,18,26)(H,24,25)(H,19,20,23)
InChIKeyFVVCUTFWTDZZCN-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.14
Rot. Bonds8

About 2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid

2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid (PubChem CID 119231174) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid
PubChem CID119231174
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C17H21N5O4/c1-21(11-13-5-3-2-4-6-13)17(26)18-9-7-15(23)19-14-8-10-22(20-14)12-16(24)25/h2-6,8,10H,7,9,11-12H2,1H3,(H,18,26)(H,24,25)(H,19,20,23)
InChIKeyFVVCUTFWTDZZCN-UHFFFAOYSA-N
XLogP1.14
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(butanoylamino)pyrazol-1-yl]acetic acid
CID 119230770
2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid
CID 119230848
3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 56515868
2-[3-[3-(2-methylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230672
3-[[benzyl(methyl)carbamoyl]amino]-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide
CID 56540324
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
3-[[benzyl(methyl)carbamoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 60577555
3-[[benzyl(methyl)carbamoyl]amino]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]propanamide
CID 56516138
2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid
CID 122109906
2-[3-[3-(4-ethylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230901
N-(2-amino-2-phenylethyl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 119528512
2-[3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]pyrazol-1-yl]acetic acid
CID 120524711

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid (CID 119231174) is 2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid is CN(Cc1ccccc1)C(=O)NCCC(=O)Nc1ccn(CC(=O)O)n1.
What is the InChIKey of 2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid?
The InChIKey is FVVCUTFWTDZZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-21(11-13-5-3-2-4-6-13)17(26)18-9-7-15(23)19-14-8-10-22(20-14)12-16(24)25/h2-6,8,10H,7,9,11-12H2,1H3,(H,18,26)(H,24,25)(H,19,20,23).
What are the key properties of 2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid?
2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid has a molecular weight of 359.39 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119231174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).