(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one

C13H10ClN3O3 — CID 19567288

IUPAC(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCn1cc(Cl)c(C(=O)/C=C/c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H10ClN3O3/c1-16-8-10(14)13(15-16)12(18)7-6-9-4-2-3-5-11(9)17(19)20/h2-8H,1H3/b7-6+
InChIKeyXACLMWMHAUDEKZ-VOTSOKGWSA-N
MW291.69 g/mol
LogP2.88
Rot. Bonds4

About (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one

(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 19567288) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID19567288
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCn1cc(Cl)c(C(=O)/C=C/c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H10ClN3O3/c1-16-8-10(14)13(15-16)12(18)7-6-9-4-2-3-5-11(9)17(19)20/h2-8H,1H3/b7-6+
InChIKeyXACLMWMHAUDEKZ-VOTSOKGWSA-N
XLogP2.88
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19554931
(E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544209
(E)-1-(5-chlorothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 6214450
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 19543657
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(Z)-3-(2-nitrophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 99927331
(E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567411
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543640
1-(4-chloro-1-methylpyrazol-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4862993
3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877915

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one (CID 19567288) is (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one is Cn1cc(Cl)c(C(=O)/C=C/c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is XACLMWMHAUDEKZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c1-16-8-10(14)13(15-16)12(18)7-6-9-4-2-3-5-11(9)17(19)20/h2-8H,1H3/b7-6+.
What are the key properties of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 291.69 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19567288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).