(1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide

C18H21N3O2 — CID 124882689

IUPAC(1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCn1nccc1CCNC(=O)[C@@H]1C[C@]12CCOc1ccccc12
InChIInChI=1S/C18H21N3O2/c1-21-13(7-10-20-21)6-9-19-17(22)15-12-18(15)8-11-23-16-5-3-2-4-14(16)18/h2-5,7,10,15H,6,8-9,11-12H2,1H3,(H,19,22)/t15-,18-/m0/s1
InChIKeyHROKXYUIJYPJJF-YJBOKZPZSA-N
MW311.39 g/mol
LogP1.82
Rot. Bonds4

About (1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide

(1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide (PubChem CID 124882689) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is (1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
PubChem CID124882689
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name(1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCn1nccc1CCNC(=O)[C@@H]1C[C@]12CCOc1ccccc12
InChIInChI=1S/C18H21N3O2/c1-21-13(7-10-20-21)6-9-19-17(22)15-12-18(15)8-11-23-16-5-3-2-4-14(16)18/h2-5,7,10,15H,6,8-9,11-12H2,1H3,(H,19,22)/t15-,18-/m0/s1
InChIKeyHROKXYUIJYPJJF-YJBOKZPZSA-N
XLogP1.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide (CID 124882689) is (1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide is Cn1nccc1CCNC(=O)[C@@H]1C[C@]12CCOc1ccccc12.
What is the InChIKey of (1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The InChIKey is HROKXYUIJYPJJF-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-21-13(7-10-20-21)6-9-19-17(22)15-12-18(15)8-11-23-16-5-3-2-4-14(16)18/h2-5,7,10,15H,6,8-9,11-12H2,1H3,(H,19,22)/t15-,18-/m0/s1.
What are the key properties of (1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
(1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4S)-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 124882689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).