[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone

C16H19ClN4O — CID 56817121

IUPAC[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClN4O/c17-14-4-2-13(3-5-14)12-20-8-1-9-21(11-10-20)16(22)15-6-7-18-19-15/h2-7H,1,8-12H2,(H,18,19)
InChIKeyRLXTXNXKBRRNMH-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.41
Rot. Bonds3

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

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 56817121) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID56817121
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClN4O/c17-14-4-2-13(3-5-14)12-20-8-1-9-21(11-10-20)16(22)15-6-7-18-19-15/h2-7H,1,8-12H2,(H,18,19)
InChIKeyRLXTXNXKBRRNMH-UHFFFAOYSA-N
XLogP2.41
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone (CID 56817121) is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is RLXTXNXKBRRNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c17-14-4-2-13(3-5-14)12-20-8-1-9-21(11-10-20)16(22)15-6-7-18-19-15/h2-7H,1,8-12H2,(H,18,19).
What are the key properties of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 318.81 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 56817121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).