1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide

C18H20N4O — CID 164996046

IUPAC1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1ccc(C)c(NC(=O)c2cc(C)n(C(C)C3CC3)n2)c1
InChIInChI=1S/C18H20N4O/c1-11-5-8-15(19-4)10-16(11)20-18(23)17-9-12(2)22(21-17)13(3)14-6-7-14/h5,8-10,13-14H,6-7H2,1-3H3,(H,20,23)
InChIKeyHZADNNAGPNPBCT-UHFFFAOYSA-N
MW308.39 g/mol
LogP4.27
Rot. Bonds4

About 1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide

1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 164996046) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide
PubChem CID164996046
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1ccc(C)c(NC(=O)c2cc(C)n(C(C)C3CC3)n2)c1
InChIInChI=1S/C18H20N4O/c1-11-5-8-15(19-4)10-16(11)20-18(23)17-9-12(2)22(21-17)13(3)14-6-7-14/h5,8-10,13-14H,6-7H2,1-3H3,(H,20,23)
InChIKeyHZADNNAGPNPBCT-UHFFFAOYSA-N
XLogP4.27
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide (CID 164996046) is 1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide is [C-]#[N+]c1ccc(C)c(NC(=O)c2cc(C)n(C(C)C3CC3)n2)c1.
What is the InChIKey of 1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is HZADNNAGPNPBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-11-5-8-15(19-4)10-16(11)20-18(23)17-9-12(2)22(21-17)13(3)14-6-7-14/h5,8-10,13-14H,6-7H2,1-3H3,(H,20,23).
What are the key properties of 1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide?
1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 308.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylethyl)-N-(5-isocyano-2-methylphenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164996046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).