1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane

C14H16Cl2N4 — CID 114697148

IUPAC1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane
SMILESClc1ccc(Cl)c(-c2cc(N3CCCNCC3)n[nH]2)c1
InChIInChI=1S/C14H16Cl2N4/c15-10-2-3-12(16)11(8-10)13-9-14(19-18-13)20-6-1-4-17-5-7-20/h2-3,8-9,17H,1,4-7H2,(H,18,19)
InChIKeyNNNBIAORKWRTJK-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.18
Rot. Bonds2

About 1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane

1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane (PubChem CID 114697148) has the molecular formula C14H16Cl2N4 and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane
PubChem CID114697148
Molecular FormulaC14H16Cl2N4
Molecular Weight311.22 g/mol
Exact Mass310.08
IUPAC Name1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane
SMILESClc1ccc(Cl)c(-c2cc(N3CCCNCC3)n[nH]2)c1
InChIInChI=1S/C14H16Cl2N4/c15-10-2-3-12(16)11(8-10)13-9-14(19-18-13)20-6-1-4-17-5-7-20/h2-3,8-9,17H,1,4-7H2,(H,18,19)
InChIKeyNNNBIAORKWRTJK-UHFFFAOYSA-N
XLogP3.18
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane
CID 114697184
1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride
CID 154883656
1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine;dihydrochloride
CID 155821881
1-(5-phenyl-1H-pyrazol-3-yl)piperazine
CID 55146910
1-(2-bromo-4-chlorophenyl)-1,4-diazepane
CID 81272279
4-chloro-2-(1,4-diazepan-1-yl)benzamide
CID 63082408
3-piperazin-1-yl-1H-pyrazol-5-amine
CID 123624176
1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane
CID 16755362
4-(2,4-dichlorophenyl)-2-piperazin-1-ylpyrimidine
CID 103278321
1-(5-bromo-2-chlorophenyl)-1,4-diazepane
CID 64949592
1-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepane
CID 121204773
7-chloro-3-piperazin-1-ylisoquinoline
CID 13025580

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane (CID 114697148) is 1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane is Clc1ccc(Cl)c(-c2cc(N3CCCNCC3)n[nH]2)c1.
What is the InChIKey of 1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane?
The InChIKey is NNNBIAORKWRTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4/c15-10-2-3-12(16)11(8-10)13-9-14(19-18-13)20-6-1-4-17-5-7-20/h2-3,8-9,17H,1,4-7H2,(H,18,19).
What are the key properties of 1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane?
1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane has a molecular weight of 311.22 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane is sourced from PubChem (CID 114697148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).