(2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid

C17H19N3O4 — CID 169471962

IUPAC(2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(C=CCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C17H19N3O4/c1-13(16(21)22)20-11-15(10-19-20)8-5-9-18-17(23)24-12-14-6-3-2-4-7-14/h2-8,10-11,13H,9,12H2,1H3,(H,18,23)(H,21,22)/t13-/m0/s1
InChIKeyMHANEHBFEPNZRB-ZDUSSCGKSA-N
MW329.36 g/mol
LogP2.47
Rot. Bonds7

About (2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid

(2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid (PubChem CID 169471962) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid
PubChem CID169471962
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(C=CCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C17H19N3O4/c1-13(16(21)22)20-11-15(10-19-20)8-5-9-18-17(23)24-12-14-6-3-2-4-7-14/h2-8,10-11,13H,9,12H2,1H3,(H,18,23)(H,21,22)/t13-/m0/s1
InChIKeyMHANEHBFEPNZRB-ZDUSSCGKSA-N
XLogP2.47
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid
CID 169469905
benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986
benzyl N-[3-[1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enyl]carbamate
CID 169472960
benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate
CID 170493464
benzyl N-[3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enyl]carbamate
CID 169472385
benzyl N-[3-(1-methylindazol-6-yl)prop-2-enyl]carbamate
CID 169471789
benzyl N-[(E)-4-methylpent-2-enyl]carbamate
CID 101141874
methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate
CID 169472039
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid
CID 169472043

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid (CID 169471962) is (2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid is C[C@@H](C(=O)O)n1cc(C=CCNC(=O)OCc2ccccc2)cn1.
What is the InChIKey of (2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid?
The InChIKey is MHANEHBFEPNZRB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-13(16(21)22)20-11-15(10-19-20)8-5-9-18-17(23)24-12-14-6-3-2-4-7-14/h2-8,10-11,13H,9,12H2,1H3,(H,18,23)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid?
(2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid has a molecular weight of 329.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 169471962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).