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

C19H15ClN4O3 — CID 19397607

IUPAC(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C19H15ClN4O3/c20-18-7-2-1-5-15(18)12-23-13-16(11-21-23)22-19(25)9-8-14-4-3-6-17(10-14)24(26)27/h1-11,13H,12H2,(H,22,25)/b9-8+
InChIKeyKHQNEOGOJHHHIE-CMDGGOBGSA-N
MW382.81 g/mol
LogP4.14
Rot. Bonds6

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

(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 19397607) has the molecular formula C19H15ClN4O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID19397607
Molecular FormulaC19H15ClN4O3
Molecular Weight382.81 g/mol
Exact Mass382.08
IUPAC Name(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C19H15ClN4O3/c20-18-7-2-1-5-15(18)12-23-13-16(11-21-23)22-19(25)9-8-14-4-3-6-17(10-14)24(26)27/h1-11,13H,12H2,(H,22,25)/b9-8+
InChIKeyKHQNEOGOJHHHIE-CMDGGOBGSA-N
XLogP4.14
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 54.14
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-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19346298
(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
(Z)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19397736
(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19345240
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(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
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea
CID 19679349
(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 6085616

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 19397607) is (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is KHQNEOGOJHHHIE-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H15ClN4O3/c20-18-7-2-1-5-15(18)12-23-13-16(11-21-23)22-19(25)9-8-14-4-3-6-17(10-14)24(26)27/h1-11,13H,12H2,(H,22,25)/b9-8+.
What are the key properties of (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 382.81 g/mol, XLogP of 4.14, 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-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19397607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).