N-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide

C14H13ClN4O2 — CID 134369139

IUPACN-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)Nc1cc(-c2ccccc2Cl)[nH]n1
InChIInChI=1S/C14H13ClN4O2/c1-2-13(20)16-8-14(21)17-12-7-11(18-19-12)9-5-3-4-6-10(9)15/h2-7H,1,8H2,(H,16,20)(H2,17,18,19,21)
InChIKeyJEMHNPUVZZXSDF-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.97
Rot. Bonds5

About N-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide

N-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide (PubChem CID 134369139) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is N-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide
PubChem CID134369139
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC NameN-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)Nc1cc(-c2ccccc2Cl)[nH]n1
InChIInChI=1S/C14H13ClN4O2/c1-2-13(20)16-8-14(21)17-12-7-11(18-19-12)9-5-3-4-6-10(9)15/h2-7H,1,8H2,(H,16,20)(H2,17,18,19,21)
InChIKeyJEMHNPUVZZXSDF-UHFFFAOYSA-N
XLogP1.97
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide (CID 134369139) is N-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)Nc1cc(-c2ccccc2Cl)[nH]n1.
What is the InChIKey of N-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide?
The InChIKey is JEMHNPUVZZXSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c1-2-13(20)16-8-14(21)17-12-7-11(18-19-12)9-5-3-4-6-10(9)15/h2-7H,1,8H2,(H,16,20)(H2,17,18,19,21).
What are the key properties of N-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide?
N-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide has a molecular weight of 304.74 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(2-chlorophenyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 134369139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).