1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone

C16H18F2N4O2 — CID 119418809

IUPAC1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1cccc(OC(F)F)c1)N1CCCNCC1
InChIInChI=1S/C16H18F2N4O2/c17-16(18)24-12-4-1-3-11(9-12)14-13(10-20-21-14)15(23)22-7-2-5-19-6-8-22/h1,3-4,9-10,16,19H,2,5-8H2,(H,20,21)
InChIKeyICOWJOARWRPNCI-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.11
Rot. Bonds4

About 1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone

1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone (PubChem CID 119418809) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone
PubChem CID119418809
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1cccc(OC(F)F)c1)N1CCCNCC1
InChIInChI=1S/C16H18F2N4O2/c17-16(18)24-12-4-1-3-11(9-12)14-13(10-20-21-14)15(23)22-7-2-5-19-6-8-22/h1,3-4,9-10,16,19H,2,5-8H2,(H,20,21)
InChIKeyICOWJOARWRPNCI-UHFFFAOYSA-N
XLogP2.11
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazole-4-carbonyl]piperazin-2-one
CID 126766706
[3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone
CID 119487330
[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone
CID 166358212
(4-aminopiperidin-1-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 139023916
4-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxylic acid
CID 56877528
N-(2-amino-2-methylpropyl)-5-[3-(difluoromethoxy)phenyl]-1H-pyrazole-4-carboxamide
CID 119630747
N-[2-(aminomethyl)cyclopentyl]-5-[3-(difluoromethoxy)phenyl]-1H-pyrazole-4-carboxamide;hydrochloride
CID 119605326
5-[3-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)-1H-pyrazole-4-carboxamide
CID 109479137
(4-benzhydrylpiperazin-1-yl)-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 71824945
(2,3-dichlorophenyl)-[4-(5-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 55869721
N-(3-amino-2,2-dimethylpropyl)-5-[3-(difluoromethoxy)phenyl]-N-methyl-1H-pyrazole-4-carboxamide;hydrochloride
CID 119657135
[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 56872933

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone (CID 119418809) is 1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone is O=C(c1cn[nH]c1-c1cccc(OC(F)F)c1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone?
The InChIKey is ICOWJOARWRPNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c17-16(18)24-12-4-1-3-11(9-12)14-13(10-20-21-14)15(23)22-7-2-5-19-6-8-22/h1,3-4,9-10,16,19H,2,5-8H2,(H,20,21).
What are the key properties of 1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone?
1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone has a molecular weight of 336.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 119418809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).