4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide

C12H19F2N5O — CID 86800099

IUPAC4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide
SMILESCn1nccc1NC(=O)N1CCCN(CC(F)F)CC1
InChIInChI=1S/C12H19F2N5O/c1-17-11(3-4-15-17)16-12(20)19-6-2-5-18(7-8-19)9-10(13)14/h3-4,10H,2,5-9H2,1H3,(H,16,20)
InChIKeyNGADCVWURMOBOD-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.22
Rot. Bonds3

About 4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide

4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide (PubChem CID 86800099) has the molecular formula C12H19F2N5O and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide
PubChem CID86800099
Molecular FormulaC12H19F2N5O
Molecular Weight287.31 g/mol
Exact Mass287.16
IUPAC Name4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide
SMILESCn1nccc1NC(=O)N1CCCN(CC(F)F)CC1
InChIInChI=1S/C12H19F2N5O/c1-17-11(3-4-15-17)16-12(20)19-6-2-5-18(7-8-19)9-10(13)14/h3-4,10H,2,5-9H2,1H3,(H,16,20)
InChIKeyNGADCVWURMOBOD-UHFFFAOYSA-N
XLogP1.22
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide (CID 86800099) is 4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide is Cn1nccc1NC(=O)N1CCCN(CC(F)F)CC1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is NGADCVWURMOBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N5O/c1-17-11(3-4-15-17)16-12(20)19-6-2-5-18(7-8-19)9-10(13)14/h3-4,10H,2,5-9H2,1H3,(H,16,20).
What are the key properties of 4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide?
4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 287.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-(2-methylpyrazol-3-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86800099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).