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

C14H17ClN4 — CID 142601329

IUPAC1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane
SMILESClc1cccc(-c2[nH]ncc2N2CCCNCC2)c1
InChIInChI=1S/C14H17ClN4/c15-12-4-1-3-11(9-12)14-13(10-17-18-14)19-7-2-5-16-6-8-19/h1,3-4,9-10,16H,2,5-8H2,(H,17,18)
InChIKeyQYUZYZBBJGTSFR-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.53
Rot. Bonds2

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

1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane (PubChem CID 142601329) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane
PubChem CID142601329
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane
SMILESClc1cccc(-c2[nH]ncc2N2CCCNCC2)c1
InChIInChI=1S/C14H17ClN4/c15-12-4-1-3-11(9-12)14-13(10-17-18-14)19-7-2-5-16-6-8-19/h1,3-4,9-10,16H,2,5-8H2,(H,17,18)
InChIKeyQYUZYZBBJGTSFR-UHFFFAOYSA-N
XLogP2.53
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
1-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane
CID 142601333
1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane
CID 142601335

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane (CID 142601329) is 1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane is Clc1cccc(-c2[nH]ncc2N2CCCNCC2)c1.
What is the InChIKey of 1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
The InChIKey is QYUZYZBBJGTSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c15-12-4-1-3-11(9-12)14-13(10-17-18-14)19-7-2-5-16-6-8-19/h1,3-4,9-10,16H,2,5-8H2,(H,17,18).
What are the key properties of 1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane has a molecular weight of 276.77 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane is sourced from PubChem (CID 142601329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).