N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide

C23H30N4O2 — CID 55982565

IUPACN,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1(NC(=O)C=Cc2cnn(-c3ccccc3)c2)CCCCC1
InChIInChI=1S/C23H30N4O2/c1-3-26(4-2)22(29)23(15-9-6-10-16-23)25-21(28)14-13-19-17-24-27(18-19)20-11-7-5-8-12-20/h5,7-8,11-14,17-18H,3-4,6,9-10,15-16H2,1-2H3,(H,25,28)
InChIKeyPFXDDDQPNAQZSA-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.57
Rot. Bonds7

About N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide

N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide (PubChem CID 55982565) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
PubChem CID55982565
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1(NC(=O)C=Cc2cnn(-c3ccccc3)c2)CCCCC1
InChIInChI=1S/C23H30N4O2/c1-3-26(4-2)22(29)23(15-9-6-10-16-23)25-21(28)14-13-19-17-24-27(18-19)20-11-7-5-8-12-20/h5,7-8,11-14,17-18H,3-4,6,9-10,15-16H2,1-2H3,(H,25,28)
InChIKeyPFXDDDQPNAQZSA-UHFFFAOYSA-N
XLogP3.57
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 46520052
1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 98915175
1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 52725058
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 55982303
1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 81157772
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8547505
N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111463582
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46534299
(E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46615951
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide (CID 55982565) is N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide is CCN(CC)C(=O)C1(NC(=O)C=Cc2cnn(-c3ccccc3)c2)CCCCC1.
What is the InChIKey of N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide?
The InChIKey is PFXDDDQPNAQZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-3-26(4-2)22(29)23(15-9-6-10-16-23)25-21(28)14-13-19-17-24-27(18-19)20-11-7-5-8-12-20/h5,7-8,11-14,17-18H,3-4,6,9-10,15-16H2,1-2H3,(H,25,28).
What are the key properties of N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide?
N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 55982565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).