1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide

C17H19N3O2 — CID 170354562

IUPAC1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide
SMILESC#CCNC(=O)c1c(OCc2ccccc2)c(C)nn1CC
InChIInChI=1S/C17H19N3O2/c1-4-11-18-17(21)15-16(13(3)19-20(15)5-2)22-12-14-9-7-6-8-10-14/h1,6-10H,5,11-12H2,2-3H3,(H,18,21)
InChIKeyXVUXQUFMGDOSJU-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.15
Rot. Bonds6

About 1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide

1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide (PubChem CID 170354562) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide
PubChem CID170354562
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide
SMILESC#CCNC(=O)c1c(OCc2ccccc2)c(C)nn1CC
InChIInChI=1S/C17H19N3O2/c1-4-11-18-17(21)15-16(13(3)19-20(15)5-2)22-12-14-9-7-6-8-10-14/h1,6-10H,5,11-12H2,2-3H3,(H,18,21)
InChIKeyXVUXQUFMGDOSJU-UHFFFAOYSA-N
XLogP2.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
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 1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide (CID 170354562) is 1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide is C#CCNC(=O)c1c(OCc2ccccc2)c(C)nn1CC.
What is the InChIKey of 1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide?
The InChIKey is XVUXQUFMGDOSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-4-11-18-17(21)15-16(13(3)19-20(15)5-2)22-12-14-9-7-6-8-10-14/h1,6-10H,5,11-12H2,2-3H3,(H,18,21).
What are the key properties of 1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide?
1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4-phenylmethoxy-N-prop-2-ynylpyrazole-5-carboxamide is sourced from PubChem (CID 170354562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).