1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide

C18H19N5O3 — CID 71538765

IUPAC1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide
SMILESN#CCC(C1CC1)n1cc(C(N)=O)c(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H19N5O3/c19-6-5-14(11-1-2-11)23-10-13(17(20)24)18(22-23)21-12-3-4-15-16(9-12)26-8-7-25-15/h3-4,9-11,14H,1-2,5,7-8H2,(H2,20,24)(H,21,22)
InChIKeyDJJHEEINBUAEQO-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.36
Rot. Bonds6

About 1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide

1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide (PubChem CID 71538765) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide
PubChem CID71538765
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide
SMILESN#CCC(C1CC1)n1cc(C(N)=O)c(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H19N5O3/c19-6-5-14(11-1-2-11)23-10-13(17(20)24)18(22-23)21-12-3-4-15-16(9-12)26-8-7-25-15/h3-4,9-11,14H,1-2,5,7-8H2,(H2,20,24)(H,21,22)
InChIKeyDJJHEEINBUAEQO-UHFFFAOYSA-N
XLogP2.36
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide with MolForge

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Related Compounds

3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 135125189
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 137660124
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470735
1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89471516
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90367221
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90367224
1-methyl-3-(5-((1-methyl-4-((2,2,3,3-tetrafluoro-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)carbamoyl)-1H-pyrazol-5-ylamino)methyl)pyridin-2-yl)urea
CID 44442415
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]acetamide
CID 1433693
1-[4-(Cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537065
1-[4-(Cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537651
1-[4-(Cyanomethyl)-1-(3-fluoro-5-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537939
1-[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470791

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide (CID 71538765) is 1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide is N#CCC(C1CC1)n1cc(C(N)=O)c(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide?
The InChIKey is DJJHEEINBUAEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c19-6-5-14(11-1-2-11)23-10-13(17(20)24)18(22-23)21-12-3-4-15-16(9-12)26-8-7-25-15/h3-4,9-11,14H,1-2,5,7-8H2,(H2,20,24)(H,21,22).
What are the key properties of 1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide?
1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 71538765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).