(E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one

C17H17N3O4 — CID 6157602

IUPAC(E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2CC2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H17N3O4/c1-24-17-7-3-12(2-6-16(21)13-4-5-13)8-14(17)10-19-11-15(9-18-19)20(22)23/h2-3,6-9,11,13H,4-5,10H2,1H3/b6-2+
InChIKeySCNVEBWEFHIDSF-QHHAFSJGSA-N
MW327.34 g/mol
LogP2.84
Rot. Bonds7

About (E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one

(E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 6157602) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
PubChem CID6157602
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2CC2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H17N3O4/c1-24-17-7-3-12(2-6-16(21)13-4-5-13)8-14(17)10-19-11-15(9-18-19)20(22)23/h2-3,6-9,11,13H,4-5,10H2,1H3/b6-2+
InChIKeySCNVEBWEFHIDSF-QHHAFSJGSA-N
XLogP2.84
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19551288
(E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560756
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19556822
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19550914
(E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 17123895
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532467
(Z)-1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-N-morpholin-4-ylmethanimine
CID 5416051
1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
CID 28896229
(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543337
1-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6879460
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-2-methylaniline
CID 4594928
(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19584476

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (CID 6157602) is (E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)C2CC2)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of (E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The InChIKey is SCNVEBWEFHIDSF-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-24-17-7-3-12(2-6-16(21)13-4-5-13)8-14(17)10-19-11-15(9-18-19)20(22)23/h2-3,6-9,11,13H,4-5,10H2,1H3/b6-2+.
What are the key properties of (E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
(E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 327.34 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 6157602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).