(Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide

C16H16F2N4O4 — CID 19283189

IUPAC(Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)/C=C\c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H16F2N4O4/c1-11-10-14(22(24)25)20-21(11)9-8-19-15(23)7-4-12-2-5-13(6-3-12)26-16(17)18/h2-7,10,16H,8-9H2,1H3,(H,19,23)/b7-4-
InChIKeyOIBVUHDGKGYILZ-DAXSKMNVSA-N
MW366.32 g/mol
LogP2.53
Rot. Bonds8

About (Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide

(Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide (PubChem CID 19283189) has the molecular formula C16H16F2N4O4 and a molecular weight of 366.32 g/mol. Its IUPAC name is (Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide
PubChem CID19283189
Molecular FormulaC16H16F2N4O4
Molecular Weight366.32 g/mol
Exact Mass366.11
IUPAC Name(Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)/C=C\c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H16F2N4O4/c1-11-10-14(22(24)25)20-21(11)9-8-19-15(23)7-4-12-2-5-13(6-3-12)26-16(17)18/h2-7,10,16H,8-9H2,1H3,(H,19,23)/b7-4-
InChIKeyOIBVUHDGKGYILZ-DAXSKMNVSA-N
XLogP2.53
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
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)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19283020
5-bromo-2-(difluoromethoxy)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]benzamide
CID 19283114
(Z)-3-[4-(difluoromethoxy)phenyl]-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
CID 19581807
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
2-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283262
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 24644491
N-[4-(difluoromethoxy)-2-methylphenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568325
3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3458097
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 26710370
(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544286
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916746

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide (CID 19283189) is (Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)/C=C\c1ccc(OC(F)F)cc1.
What is the InChIKey of (Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide?
The InChIKey is OIBVUHDGKGYILZ-DAXSKMNVSA-N. The full InChI is InChI=1S/C16H16F2N4O4/c1-11-10-14(22(24)25)20-21(11)9-8-19-15(23)7-4-12-2-5-13(6-3-12)26-16(17)18/h2-7,10,16H,8-9H2,1H3,(H,19,23)/b7-4-.
What are the key properties of (Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide?
(Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 366.32 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 19283189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).