3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide

C14H20F2N4O — CID 165431998

IUPAC3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC23CCCN2CCC3)c(C(F)F)n1
InChIInChI=1S/C14H20F2N4O/c1-19-8-10(11(18-19)12(15)16)13(21)17-9-14-4-2-6-20(14)7-3-5-14/h8,12H,2-7,9H2,1H3,(H,17,21)
InChIKeyPQBZWJHSSJNOBL-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.72
Rot. Bonds4

About 3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide

3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 165431998) has the molecular formula C14H20F2N4O and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide
PubChem CID165431998
Molecular FormulaC14H20F2N4O
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC23CCCN2CCC3)c(C(F)F)n1
InChIInChI=1S/C14H20F2N4O/c1-19-8-10(11(18-19)12(15)16)13(21)17-9-14-4-2-6-20(14)7-3-5-14/h8,12H,2-7,9H2,1H3,(H,17,21)
InChIKeyPQBZWJHSSJNOBL-UHFFFAOYSA-N
XLogP1.72
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(difluoromethyl)-1-methylpyrazol-4-yl]-[4-methyl-4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 146534932
5-cyclopropyl-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 138035250
2-fluoro-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide;hydrochloride
CID 20995028
3-(difluoromethyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 154582530
5-fluoro-2-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide
CID 71998961
2,4-dichloro-5-fluoro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
CID 39177580
2-fluoro-6-methoxy-N-[(1-pyrrolidin-1-ylcyclohexyl)methyl]benzamide
CID 91770086
5-chloro-2-fluoro-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
CID 18150722
1-(1-methylpyrazol-3-yl)-3-[(1-piperidin-1-ylcyclohexyl)methyl]urea
CID 136524276
3-(difluoromethyl)-1-methyl-N-(3,11,11-trimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)pyrazole-4-carboxamide
CID 163549892
2,6-dimethyl-N-[(1-pyrrolidin-1-ylcyclohexyl)methyl]quinoline-4-carboxamide
CID 70755176
N-deuterio-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 175972125

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide (CID 165431998) is 3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCC23CCCN2CCC3)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is PQBZWJHSSJNOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O/c1-19-8-10(11(18-19)12(15)16)13(21)17-9-14-4-2-6-20(14)7-3-5-14/h8,12H,2-7,9H2,1H3,(H,17,21).
What are the key properties of 3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 298.34 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 165431998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).