(E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide

C20H18N4O3 — CID 19346298

IUPAC(E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccccc1Cn1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C20H18N4O3/c1-15-5-2-3-7-17(15)13-23-14-18(12-21-23)22-20(25)10-9-16-6-4-8-19(11-16)24(26)27/h2-12,14H,13H2,1H3,(H,22,25)/b10-9+
InChIKeyCRXXTOOCWVBHQN-MDZDMXLPSA-N
MW362.39 g/mol
LogP3.80
Rot. Bonds6

About (E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 19346298) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID19346298
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccccc1Cn1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C20H18N4O3/c1-15-5-2-3-7-17(15)13-23-14-18(12-21-23)22-20(25)10-9-16-6-4-8-19(11-16)24(26)27/h2-12,14H,13H2,1H3,(H,22,25)/b10-9+
InChIKeyCRXXTOOCWVBHQN-MDZDMXLPSA-N
XLogP3.80
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
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)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19397607
(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 19395743
4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate
CID 7353542
(E)-N-(2-ethyl-6-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 874179
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19346342
(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19287436
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 19346298) is (E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide is Cc1ccccc1Cn1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cn1.
What is the InChIKey of (E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is CRXXTOOCWVBHQN-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-15-5-2-3-7-17(15)13-23-14-18(12-21-23)22-20(25)10-9-16-6-4-8-19(11-16)24(26)27/h2-12,14H,13H2,1H3,(H,22,25)/b10-9+.
What are the key properties of (E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 362.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19346298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).