(2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone

C21H20ClFN4O — CID 91904688

IUPAC(2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1
InChIInChI=1S/C21H20ClFN4O/c22-18-5-2-1-4-17(18)21(28)27-11-3-10-26(12-13-27)20-14-19(24-25-20)15-6-8-16(23)9-7-15/h1-2,4-9,14H,3,10-13H2,(H,24,25)
InChIKeyYVNNIYYVAFIEDD-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.22
Rot. Bonds3

About (2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone

(2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 91904688) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
PubChem CID91904688
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name(2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1
InChIInChI=1S/C21H20ClFN4O/c22-18-5-2-1-4-17(18)21(28)27-11-3-10-26(12-13-27)20-14-19(24-25-20)15-6-8-16(23)9-7-15/h1-2,4-9,14H,3,10-13H2,(H,24,25)
InChIKeyYVNNIYYVAFIEDD-UHFFFAOYSA-N
XLogP4.22
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (CID 91904688) is (2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1Cl)N1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1.
What is the InChIKey of (2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is YVNNIYYVAFIEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c22-18-5-2-1-4-17(18)21(28)27-11-3-10-26(12-13-27)20-14-19(24-25-20)15-6-8-16(23)9-7-15/h1-2,4-9,14H,3,10-13H2,(H,24,25).
What are the key properties of (2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
(2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 398.87 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 91904688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).