(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one

C14H13N3O3 — CID 19554931

IUPAC(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCc1nn(C)cc1C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O3/c1-10-12(9-16(2)15-10)14(18)8-7-11-5-3-4-6-13(11)17(19)20/h3-9H,1-2H3/b8-7+
InChIKeyTURRLCWRWQNUCQ-BQYQJAHWSA-N
MW271.28 g/mol
LogP2.53
Rot. Bonds4

About (E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one

(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 19554931) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID19554931
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCc1nn(C)cc1C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O3/c1-10-12(9-16(2)15-10)14(18)8-7-11-5-3-4-6-13(11)17(19)20/h3-9H,1-2H3/b8-7+
InChIKeyTURRLCWRWQNUCQ-BQYQJAHWSA-N
XLogP2.53
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.53
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-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19567288
1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3112954
(E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556546
(E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 46428352
(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)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561011
(Z)-3-(2-nitrophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 99927331
(E)-1-(5-methylfuran-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 24506543
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-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one (CID 19554931) is (E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one is Cc1nn(C)cc1C(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is TURRLCWRWQNUCQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-10-12(9-16(2)15-10)14(18)8-7-11-5-3-4-6-13(11)17(19)20/h3-9H,1-2H3/b8-7+.
What are the key properties of (E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 271.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19554931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).