(E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide

C27H28ClN5O4 — CID 171684115

IUPAC(E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCCc1nn(C)c(C(=O)N2CCC(c3ccc(NC(=O)/C=C/c4ccccc4[N+](=O)[O-])cc3)CC2)c1Cl
InChIInChI=1S/C27H28ClN5O4/c1-3-22-25(28)26(31(2)30-22)27(35)32-16-14-19(15-17-32)18-8-11-21(12-9-18)29-24(34)13-10-20-6-4-5-7-23(20)33(36)37/h4-13,19H,3,14-17H2,1-2H3,(H,29,34)/b13-10+
InChIKeyKAPPXZLGNNQPOC-JLHYYAGUSA-N
MW522.01 g/mol
LogP5.22
Rot. Bonds7

About (E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 171684115) has the molecular formula C27H28ClN5O4 and a molecular weight of 522.01 g/mol. Its IUPAC name is (E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID171684115
Molecular FormulaC27H28ClN5O4
Molecular Weight522.01 g/mol
Exact Mass521.18
IUPAC Name(E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCCc1nn(C)c(C(=O)N2CCC(c3ccc(NC(=O)/C=C/c4ccccc4[N+](=O)[O-])cc3)CC2)c1Cl
InChIInChI=1S/C27H28ClN5O4/c1-3-22-25(28)26(31(2)30-22)27(35)32-16-14-19(15-17-32)18-8-11-21(12-9-18)29-24(34)13-10-20-6-4-5-7-23(20)33(36)37/h4-13,19H,3,14-17H2,1-2H3,(H,29,34)/b13-10+
InChIKeyKAPPXZLGNNQPOC-JLHYYAGUSA-N
XLogP5.22
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 55.22
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

N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate
CID 4252749
3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 3986724
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684287
methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 38236759
N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2938761
(E)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 1307715
(E)-3-(2-chlorophenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763700
1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 76923156
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678296

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide (CID 171684115) is (E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide is CCc1nn(C)c(C(=O)N2CCC(c3ccc(NC(=O)/C=C/c4ccccc4[N+](=O)[O-])cc3)CC2)c1Cl.
What is the InChIKey of (E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is KAPPXZLGNNQPOC-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H28ClN5O4/c1-3-22-25(28)26(31(2)30-22)27(35)32-16-14-19(15-17-32)18-8-11-21(12-9-18)29-24(34)13-10-20-6-4-5-7-23(20)33(36)37/h4-13,19H,3,14-17H2,1-2H3,(H,29,34)/b13-10+.
What are the key properties of (E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 522.01 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 171684115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).