(1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate

C10H13N3O2 — CID 54404189

IUPAC(1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)Oc1cnn(C(C)C)c1
InChIInChI=1S/C10H13N3O2/c1-4-5-11-10(14)15-9-6-12-13(7-9)8(2)3/h1,6-8H,5H2,2-3H3,(H,11,14)
InChIKeyVPMLLWOVBPMIIY-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.19
Rot. Bonds3

About (1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate

(1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate (PubChem CID 54404189) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is (1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate.

Molecular Properties

Compound Name(1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate
PubChem CID54404189
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name(1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)Oc1cnn(C(C)C)c1
InChIInChI=1S/C10H13N3O2/c1-4-5-11-10(14)15-9-6-12-13(7-9)8(2)3/h1,6-8H,5H2,2-3H3,(H,11,14)
InChIKeyVPMLLWOVBPMIIY-UHFFFAOYSA-N
XLogP1.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.19
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-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate?
The IUPAC name of (1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate (CID 54404189) is (1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate.
What is the SMILES notation for (1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate?
The canonical SMILES for (1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate is C#CCNC(=O)Oc1cnn(C(C)C)c1.
What is the InChIKey of (1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate?
The InChIKey is VPMLLWOVBPMIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-4-5-11-10(14)15-9-6-12-13(7-9)8(2)3/h1,6-8H,5H2,2-3H3,(H,11,14).
What are the key properties of (1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate?
(1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate has a molecular weight of 207.23 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate is sourced from PubChem (CID 54404189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).