1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane

C15H20N4 — CID 142601335

IUPAC1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane
SMILESCc1cccc(-c2[nH]ncc2N2CCCNCC2)c1
InChIInChI=1S/C15H20N4/c1-12-4-2-5-13(10-12)15-14(11-17-18-15)19-8-3-6-16-7-9-19/h2,4-5,10-11,16H,3,6-9H2,1H3,(H,17,18)
InChIKeyDZSVIKVOAPBNLM-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.18
Rot. Bonds2

About 1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane

1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane (PubChem CID 142601335) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane
PubChem CID142601335
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane
SMILESCc1cccc(-c2[nH]ncc2N2CCCNCC2)c1
InChIInChI=1S/C15H20N4/c1-12-4-2-5-13(10-12)15-14(11-17-18-15)19-8-3-6-16-7-9-19/h2,4-5,10-11,16H,3,6-9H2,1H3,(H,17,18)
InChIKeyDZSVIKVOAPBNLM-UHFFFAOYSA-N
XLogP2.18
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-{[5-(4-Fluorophenyl)-1h-Pyrazol-4-Yl]methyl}-N-Methylethane-1,2-Diamine
CID 86304614
1-(3-phenyl-1H-pyrazol-4-yl)piperazine
CID 59511191
1-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]piperazine
CID 117209857
1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]piperazine
CID 117209858
1-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]piperazine
CID 117209911
1-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]piperazine
CID 117209912
1-[5-(4-methylphenyl)-1H-pyrazol-4-yl]piperazine
CID 117209962
1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]piperazine
CID 117209964
1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]piperazine
CID 117209965
N'-methyl-N'-[[5-[4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117671019
1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane
CID 142601325
1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane
CID 142601328

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane (CID 142601335) is 1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane is Cc1cccc(-c2[nH]ncc2N2CCCNCC2)c1.
What is the InChIKey of 1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
The InChIKey is DZSVIKVOAPBNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-12-4-2-5-13(10-12)15-14(11-17-18-15)19-8-3-6-16-7-9-19/h2,4-5,10-11,16H,3,6-9H2,1H3,(H,17,18).
What are the key properties of 1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane has a molecular weight of 256.35 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane is sourced from PubChem (CID 142601335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).