N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide

C13H18F2N4O — CID 166299061

IUPACN-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)C1NCc2[nH]ncc21
InChIInChI=1S/C13H18F2N4O/c14-13(15)3-1-8(2-4-13)5-17-12(20)11-9-6-18-19-10(9)7-16-11/h6,8,11,16H,1-5,7H2,(H,17,20)(H,18,19)
InChIKeyLPBOGEAVGVDUHH-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.50
Rot. Bonds3

About N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide

N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide (PubChem CID 166299061) has the molecular formula C13H18F2N4O and a molecular weight of 284.31 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide
PubChem CID166299061
Molecular FormulaC13H18F2N4O
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC NameN-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)C1NCc2[nH]ncc21
InChIInChI=1S/C13H18F2N4O/c14-13(15)3-1-8(2-4-13)5-17-12(20)11-9-6-18-19-10(9)7-16-11/h6,8,11,16H,1-5,7H2,(H,17,20)(H,18,19)
InChIKeyLPBOGEAVGVDUHH-UHFFFAOYSA-N
XLogP1.50
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide?
The IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide (CID 166299061) is N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide is O=C(NCC1CCC(F)(F)CC1)C1NCc2[nH]ncc21.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide?
The InChIKey is LPBOGEAVGVDUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O/c14-13(15)3-1-8(2-4-13)5-17-12(20)11-9-6-18-19-10(9)7-16-11/h6,8,11,16H,1-5,7H2,(H,17,20)(H,18,19).
What are the key properties of N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide?
N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide has a molecular weight of 284.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)methyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide is sourced from PubChem (CID 166299061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).