(2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid

C12H16ClN3O3 — CID 129407534

IUPAC(2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid
SMILESCc1nn(C)c(Cl)c1/C=C\C(=O)NC[C@H](C)C(=O)O
InChIInChI=1S/C12H16ClN3O3/c1-7(12(18)19)6-14-10(17)5-4-9-8(2)15-16(3)11(9)13/h4-5,7H,6H2,1-3H3,(H,14,17)(H,18,19)/b5-4-/t7-/m0/s1
InChIKeyJXKCIFJVUGSROO-MJSGSUOKSA-N
MW285.73 g/mol
LogP1.23
Rot. Bonds5

About (2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid

(2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid (PubChem CID 129407534) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is (2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid
PubChem CID129407534
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name(2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid
SMILESCc1nn(C)c(Cl)c1/C=C\C(=O)NC[C@H](C)C(=O)O
InChIInChI=1S/C12H16ClN3O3/c1-7(12(18)19)6-14-10(17)5-4-9-8(2)15-16(3)11(9)13/h4-5,7H,6H2,1-3H3,(H,14,17)(H,18,19)/b5-4-/t7-/m0/s1
InChIKeyJXKCIFJVUGSROO-MJSGSUOKSA-N
XLogP1.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81064487
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612891
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43355405
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide
CID 103770574
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77021928
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643482
methyl 4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoate
CID 47136580
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 43417959
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041459
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide
CID 134036476
1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 43351015
1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid
CID 91943215

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid (CID 129407534) is (2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid is Cc1nn(C)c(Cl)c1/C=C\C(=O)NC[C@H](C)C(=O)O.
What is the InChIKey of (2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid?
The InChIKey is JXKCIFJVUGSROO-MJSGSUOKSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-7(12(18)19)6-14-10(17)5-4-9-8(2)15-16(3)11(9)13/h4-5,7H,6H2,1-3H3,(H,14,17)(H,18,19)/b5-4-/t7-/m0/s1.
What are the key properties of (2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid?
(2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid has a molecular weight of 285.73 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 129407534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).