N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

C24H30N4O2 — CID 76856822

IUPACN-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(C=CC(=O)NCC(c3ccco3)N(C)C)c2C)cc1
InChIInChI=1S/C24H30N4O2/c1-17-8-10-20(11-9-17)16-28-19(3)21(18(2)26-28)12-13-24(29)25-15-22(27(4)5)23-7-6-14-30-23/h6-14,22H,15-16H2,1-5H3,(H,25,29)
InChIKeyUBRGDRBENKDLHQ-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.88
Rot. Bonds8

About N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 76856822) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
PubChem CID76856822
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC NameN-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(C=CC(=O)NCC(c3ccco3)N(C)C)c2C)cc1
InChIInChI=1S/C24H30N4O2/c1-17-8-10-20(11-9-17)16-28-19(3)21(18(2)26-28)12-13-24(29)25-15-22(27(4)5)23-7-6-14-30-23/h6-14,22H,15-16H2,1-5H3,(H,25,29)
InChIKeyUBRGDRBENKDLHQ-UHFFFAOYSA-N
XLogP3.88
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 24503279
2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]propanamide
CID 134045724
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 26925883
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide
CID 26274134
N-cyclopentyl-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 4780842
(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 55727209
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 17430964
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
CID 78854709
3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 24600346
ethyl 2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl-propan-2-ylamino]acetate
CID 126798956
ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate
CID 91641762

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (CID 76856822) is N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is Cc1ccc(Cn2nc(C)c(C=CC(=O)NCC(c3ccco3)N(C)C)c2C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is UBRGDRBENKDLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-17-8-10-20(11-9-17)16-28-19(3)21(18(2)26-28)12-13-24(29)25-15-22(27(4)5)23-7-6-14-30-23/h6-14,22H,15-16H2,1-5H3,(H,25,29).
What are the key properties of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 406.53 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 76856822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).