2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline

C18H21N3O2 — CID 170965967

IUPAC2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline
SMILESCOc1c(N)cccc1-c1cnn([C@@H]2CC[C@]23C=CCCO3)c1
InChIInChI=1S/C18H21N3O2/c1-22-17-14(5-4-6-15(17)19)13-11-20-21(12-13)16-7-9-18(16)8-2-3-10-23-18/h2,4-6,8,11-12,16H,3,7,9-10,19H2,1H3/t16-,18-/m1/s1
InChIKeyNGJWFRQYDNDXRJ-SJLPKXTDSA-N
MW311.39 g/mol
LogP3.19
Rot. Bonds3

About 2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline

2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline (PubChem CID 170965967) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline.

Molecular Properties

Compound Name2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline
PubChem CID170965967
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline
SMILESCOc1c(N)cccc1-c1cnn([C@@H]2CC[C@]23C=CCCO3)c1
InChIInChI=1S/C18H21N3O2/c1-22-17-14(5-4-6-15(17)19)13-11-20-21(12-13)16-7-9-18(16)8-2-3-10-23-18/h2,4-6,8,11-12,16H,3,7,9-10,19H2,1H3/t16-,18-/m1/s1
InChIKeyNGJWFRQYDNDXRJ-SJLPKXTDSA-N
XLogP3.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]aniline
CID 170965371
6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide
CID 170965504
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[(7S)-4-oxaspiro[2.4]heptan-7-yl]pyrazol-4-yl]anilino]pyridazine-3-carboxamide
CID 170965525
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[(4R)-5-oxaspiro[3.5]nonan-3-yl]pyrazol-4-yl]anilino]pyridazine-3-carboxamide
CID 174199427
6-(cyclopropanecarbonylamino)-4-[3-[1-[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide
CID 170965893
1-(azetidin-3-yl)-4-(2-methoxy-3-methylphenyl)pyrazole;ethane;molecular hydrogen
CID 167485845
4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide
CID 170965411
2-(1-cycloheptylpyrazol-4-yl)aniline
CID 82927063
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-(oxan-4-yl)pyrazol-4-yl]anilino]pyridine-3-carboxamide
CID 170965738
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[(7S)-spiro[2.4]heptan-7-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide
CID 170965831
6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide
CID 170966081
6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 170965578

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline?
The IUPAC name of 2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline (CID 170965967) is 2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline.
What is the SMILES notation for 2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline?
The canonical SMILES for 2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline is COc1c(N)cccc1-c1cnn([C@@H]2CC[C@]23C=CCCO3)c1.
What is the InChIKey of 2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline?
The InChIKey is NGJWFRQYDNDXRJ-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-22-17-14(5-4-6-15(17)19)13-11-20-21(12-13)16-7-9-18(16)8-2-3-10-23-18/h2,4-6,8,11-12,16H,3,7,9-10,19H2,1H3/t16-,18-/m1/s1.
What are the key properties of 2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline?
2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline has a molecular weight of 311.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[1-[(3R,4S)-5-oxaspiro[3.5]non-8-en-3-yl]pyrazol-4-yl]aniline is sourced from PubChem (CID 170965967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).