4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide

C14H23F2N5O — CID 84592535

IUPAC4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide
SMILESCC(C)n1cc(NC(=O)N2CCCN(CC(F)F)CC2)cn1
InChIInChI=1S/C14H23F2N5O/c1-11(2)21-9-12(8-17-21)18-14(22)20-5-3-4-19(6-7-20)10-13(15)16/h8-9,11,13H,3-7,10H2,1-2H3,(H,18,22)
InChIKeyXINXSIMGQDEKDZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.27
Rot. Bonds4

About 4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide

4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide (PubChem CID 84592535) has the molecular formula C14H23F2N5O and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide
PubChem CID84592535
Molecular FormulaC14H23F2N5O
Molecular Weight315.37 g/mol
Exact Mass315.19
IUPAC Name4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide
SMILESCC(C)n1cc(NC(=O)N2CCCN(CC(F)F)CC2)cn1
InChIInChI=1S/C14H23F2N5O/c1-11(2)21-9-12(8-17-21)18-14(22)20-5-3-4-19(6-7-20)10-13(15)16/h8-9,11,13H,3-7,10H2,1-2H3,(H,18,22)
InChIKeyXINXSIMGQDEKDZ-UHFFFAOYSA-N
XLogP2.27
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-propan-2-ylpyrazol-4-yl)azocane-1-carboxamide
CID 86768685
N-(1-propan-2-ylpyrazol-4-yl)azepane-1-carboxamide
CID 115671097
2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 62901981
4,4-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)azepane-1-carboxamide
CID 71981500
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 71984828
3-(2-methylpropoxy)-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 71970584
4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 75437516
N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
CID 115589113
2-ethyl-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)morpholine-4-carboxamide
CID 71864895
2-[1-(aminomethyl)cyclobutyl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide
CID 81168482
1-(azepan-1-yl)-2-[4-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137340124
2,2-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide
CID 62999988

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide (CID 84592535) is 4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide is CC(C)n1cc(NC(=O)N2CCCN(CC(F)F)CC2)cn1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is XINXSIMGQDEKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N5O/c1-11(2)21-9-12(8-17-21)18-14(22)20-5-3-4-19(6-7-20)10-13(15)16/h8-9,11,13H,3-7,10H2,1-2H3,(H,18,22).
What are the key properties of 4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide?
4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 2.27, 4 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-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 84592535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).