(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide

C20H16ClFN4O3 — CID 19335403

IUPAC(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H16ClFN4O3/c1-13-10-19(24-25(13)12-16-17(21)6-3-7-18(16)22)23-20(27)9-8-14-4-2-5-15(11-14)26(28)29/h2-11H,12H2,1H3,(H,23,24,27)/b9-8+
InChIKeyFMHDMISWZCXLAT-CMDGGOBGSA-N
MW414.82 g/mol
LogP4.59
Rot. Bonds6

About (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 19335403) has the molecular formula C20H16ClFN4O3 and a molecular weight of 414.82 g/mol. Its IUPAC name is (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID19335403
Molecular FormulaC20H16ClFN4O3
Molecular Weight414.82 g/mol
Exact Mass414.09
IUPAC Name(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H16ClFN4O3/c1-13-10-19(24-25(13)12-16-17(21)6-3-7-18(16)22)23-20(27)9-8-14-4-2-5-15(11-14)26(28)29/h2-11H,12H2,1H3,(H,23,24,27)/b9-8+
InChIKeyFMHDMISWZCXLAT-CMDGGOBGSA-N
XLogP4.59
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 54.59
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-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19337108
(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 19339409
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]cyclopropanecarboxamide
CID 19335415
(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19339410
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19335473
(E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide
CID 19409508
(E)-N-(2,6-difluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 51158974
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide
CID 19335401
(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19345240
(E)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442760

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 19335403) is (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)nn1Cc1c(F)cccc1Cl.
What is the InChIKey of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is FMHDMISWZCXLAT-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H16ClFN4O3/c1-13-10-19(24-25(13)12-16-17(21)6-3-7-18(16)22)23-20(27)9-8-14-4-2-5-15(11-14)26(28)29/h2-11H,12H2,1H3,(H,23,24,27)/b9-8+.
What are the key properties of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 414.82 g/mol, XLogP of 4.59, 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-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19335403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).