3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide

C18H18N6O2 — CID 71534830

IUPAC3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide
SMILESN#CCC(C1CC1)n1cc(C(N)=O)c(Nc2ccc3c(c2)CN2OC32)n1
InChIInChI=1S/C18H18N6O2/c19-6-5-15(10-1-2-10)23-9-14(16(20)25)17(22-23)21-12-3-4-13-11(7-12)8-24-18(13)26-24/h3-4,7,9-10,15,18H,1-2,5,8H2,(H2,20,25)(H,21,22)
InChIKeyMGBUOLSZAOSDSP-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.35
Rot. Bonds6

About 3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide

3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide (PubChem CID 71534830) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide
PubChem CID71534830
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide
SMILESN#CCC(C1CC1)n1cc(C(N)=O)c(Nc2ccc3c(c2)CN2OC32)n1
InChIInChI=1S/C18H18N6O2/c19-6-5-15(10-1-2-10)23-9-14(16(20)25)17(22-23)21-12-3-4-13-11(7-12)8-24-18(13)26-24/h3-4,7,9-10,15,18H,1-2,5,8H2,(H2,20,25)(H,21,22)
InChIKeyMGBUOLSZAOSDSP-UHFFFAOYSA-N
XLogP2.35
TPSA112.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyano-1-cyclopropylethyl)-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 71538223
1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 71537948
1-(2-cyano-1-cyclopropylethyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyrazole-4-carboxamide
CID 71538763
1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 140650157
cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 89461781
tert-butyl 4-[(1R)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71535990
tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71537074
2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 86729458
4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-ethylpiperidine-1-carboxylic acid
CID 122505386
1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide
CID 123823047
2-benzyl-4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylic acid
CID 122505387
4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid
CID 122505398

Frequently Asked Questions

What is the IUPAC name of 3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide?
The IUPAC name of 3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide (CID 71534830) is 3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide is N#CCC(C1CC1)n1cc(C(N)=O)c(Nc2ccc3c(c2)CN2OC32)n1.
What is the InChIKey of 3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide?
The InChIKey is MGBUOLSZAOSDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c19-6-5-15(10-1-2-10)23-9-14(16(20)25)17(22-23)21-12-3-4-13-11(7-12)8-24-18(13)26-24/h3-4,7,9-10,15,18H,1-2,5,8H2,(H2,20,25)(H,21,22).
What are the key properties of 3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide?
3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 71534830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).