N-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide

C24H29ClN4O2 — CID 170596497

IUPACN-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide
SMILESC/C=C(C(=O)NC1CCC(c2cc(NC(=O)c3ccccc3)n(C)n2)CC1)\C(Cl)=C/C
InChIInChI=1S/C24H29ClN4O2/c1-4-19(20(25)5-2)24(31)26-18-13-11-16(12-14-18)21-15-22(29(3)28-21)27-23(30)17-9-7-6-8-10-17/h4-10,15-16,18H,11-14H2,1-3H3,(H,26,31)(H,27,30)/b19-4+,20-5+
InChIKeyFYHIHLKHESQFII-SMSSLPFESA-N
MW440.98 g/mol
LogP4.90
Rot. Bonds6

About N-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide

N-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide (PubChem CID 170596497) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is N-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide
PubChem CID170596497
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC NameN-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide
SMILESC/C=C(C(=O)NC1CCC(c2cc(NC(=O)c3ccccc3)n(C)n2)CC1)\C(Cl)=C/C
InChIInChI=1S/C24H29ClN4O2/c1-4-19(20(25)5-2)24(31)26-18-13-11-16(12-14-18)21-15-22(29(3)28-21)27-23(30)17-9-7-6-8-10-17/h4-10,15-16,18H,11-14H2,1-3H3,(H,26,31)(H,27,30)/b19-4+,20-5+
InChIKeyFYHIHLKHESQFII-SMSSLPFESA-N
XLogP4.90
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-methoxybenzamide
CID 134797678
(3-cyclopropyl-1-methylpyrazol-5-yl)carbamic acid
CID 69157729
N-(3-cyclopentyl-1-methylpyrazol-5-yl)-4-fluorobenzamide
CID 134798522
N-(3-cyclopentyl-1-methylpyrazol-5-yl)-5-hydroxypyridine-3-carboxamide
CID 75484361
N-(3-cyclopropyl-1-phenylpyrazol-5-yl)pyridine-4-carboxamide
CID 71943773
3-chloro-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)benzamide
CID 134797164
methyl N-(3-cyclopropyl-1-methylpyrazol-5-yl)carbamate
CID 134798076
N-(3-cyclopentyl-1-methylpyrazol-5-yl)-2-phenylacetamide
CID 134799695
N-(3-cyclobutyl-1-methylpyrazol-5-yl)-1-phenylcyclopropane-1-carboxamide
CID 71968697
N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-methoxyacetamide
CID 134797788
N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide
CID 176857968
4-acetamido-N-(3-cyclopentyl-1-phenylpyrazol-5-yl)benzamide
CID 78830462

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide?
The IUPAC name of N-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide (CID 170596497) is N-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide is C/C=C(C(=O)NC1CCC(c2cc(NC(=O)c3ccccc3)n(C)n2)CC1)\C(Cl)=C/C.
What is the InChIKey of N-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide?
The InChIKey is FYHIHLKHESQFII-SMSSLPFESA-N. The full InChI is InChI=1S/C24H29ClN4O2/c1-4-19(20(25)5-2)24(31)26-18-13-11-16(12-14-18)21-15-22(29(3)28-21)27-23(30)17-9-7-6-8-10-17/h4-10,15-16,18H,11-14H2,1-3H3,(H,26,31)(H,27,30)/b19-4+,20-5+.
What are the key properties of N-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide?
N-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide has a molecular weight of 440.98 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(E,2Z)-3-chloro-2-ethylidenepent-3-enoyl]amino]cyclohexyl]-1-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 170596497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).