N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide

C19H23N3O2 — CID 84587409

IUPACN,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
SMILESC#CCOc1ccc(N(C)C(=O)c2c(C)nn(CCC)c2C)cc1
InChIInChI=1S/C19H23N3O2/c1-6-12-22-15(4)18(14(3)20-22)19(23)21(5)16-8-10-17(11-9-16)24-13-7-2/h2,8-11H,6,12-13H2,1,3-5H3
InChIKeyXURXXPCAXFUGSX-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.20
Rot. Bonds6

About N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide

N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide (PubChem CID 84587409) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
PubChem CID84587409
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC NameN,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
SMILESC#CCOc1ccc(N(C)C(=O)c2c(C)nn(CCC)c2C)cc1
InChIInChI=1S/C19H23N3O2/c1-6-12-22-15(4)18(14(3)20-22)19(23)21(5)16-8-10-17(11-9-16)24-13-7-2/h2,8-11H,6,12-13H2,1,3-5H3
InChIKeyXURXXPCAXFUGSX-UHFFFAOYSA-N
XLogP3.20
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide (CID 84587409) is N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide is C#CCOc1ccc(N(C)C(=O)c2c(C)nn(CCC)c2C)cc1.
What is the InChIKey of N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is XURXXPCAXFUGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-6-12-22-15(4)18(14(3)20-22)19(23)21(5)16-8-10-17(11-9-16)24-13-7-2/h2,8-11H,6,12-13H2,1,3-5H3.
What are the key properties of N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide?
N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 84587409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).