[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone

C16H16ClFN4O2 — CID 137337085

IUPAC[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C16H16ClFN4O2/c17-11-2-3-13(18)12(10-11)15(23)21-6-1-7-22(9-8-21)16(24)14-4-5-19-20-14/h2-5,10H,1,6-9H2,(H,19,20)
InChIKeyNFOAREQVCNKMLV-UHFFFAOYSA-N
MW350.78 g/mol
LogP2.19
Rot. Bonds2

About [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone

[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 137337085) has the molecular formula C16H16ClFN4O2 and a molecular weight of 350.78 g/mol. Its IUPAC name is [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID137337085
Molecular FormulaC16H16ClFN4O2
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC Name[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C16H16ClFN4O2/c17-11-2-3-13(18)12(10-11)15(23)21-6-1-7-22(9-8-21)16(24)14-4-5-19-20-14/h2-5,10H,1,6-9H2,(H,19,20)
InChIKeyNFOAREQVCNKMLV-UHFFFAOYSA-N
XLogP2.19
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone (CID 137337085) is [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is NFOAREQVCNKMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O2/c17-11-2-3-13(18)12(10-11)15(23)21-6-1-7-22(9-8-21)16(24)14-4-5-19-20-14/h2-5,10H,1,6-9H2,(H,19,20).
What are the key properties of [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 350.78 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 137337085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).