N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C26H29N3O — CID 18208846

IUPACN-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)C1(C)C
InChIInChI=1S/C26H29N3O/c1-18(2)15-22-23(26(22,3)4)25(30)27-16-20-17-29(21-13-9-6-10-14-21)28-24(20)19-11-7-5-8-12-19/h5-15,17,22-23H,16H2,1-4H3,(H,27,30)
InChIKeyQPPYJZOJIWHEML-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.39
Rot. Bonds6

About N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 18208846) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID18208846
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)C1(C)C
InChIInChI=1S/C26H29N3O/c1-18(2)15-22-23(26(22,3)4)25(30)27-16-20-17-29(21-13-9-6-10-14-21)28-24(20)19-11-7-5-8-12-19/h5-15,17,22-23H,16H2,1-4H3,(H,27,30)
InChIKeyQPPYJZOJIWHEML-UHFFFAOYSA-N
XLogP5.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 18208846) is N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=CC1C(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)C1(C)C.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is QPPYJZOJIWHEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-18(2)15-22-23(26(22,3)4)25(30)27-16-20-17-29(21-13-9-6-10-14-21)28-24(20)19-11-7-5-8-12-19/h5-15,17,22-23H,16H2,1-4H3,(H,27,30).
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 18208846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).