2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C17H17Cl2N5 — CID 70724058

IUPAC2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESClc1ccc(Cn2ccnc2-c2cc3n(n2)CCCNC3)cc1Cl
InChIInChI=1S/C17H17Cl2N5/c18-14-3-2-12(8-15(14)19)11-23-7-5-21-17(23)16-9-13-10-20-4-1-6-24(13)22-16/h2-3,5,7-9,20H,1,4,6,10-11H2
InChIKeyVXAAYCLEUJNWKO-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.60
Rot. Bonds3

About 2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 70724058) has the molecular formula C17H17Cl2N5 and a molecular weight of 362.26 g/mol. Its IUPAC name is 2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID70724058
Molecular FormulaC17H17Cl2N5
Molecular Weight362.26 g/mol
Exact Mass361.09
IUPAC Name2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESClc1ccc(Cn2ccnc2-c2cc3n(n2)CCCNC3)cc1Cl
InChIInChI=1S/C17H17Cl2N5/c18-14-3-2-12(8-15(14)19)11-23-7-5-21-17(23)16-9-13-10-20-4-1-6-24(13)22-16/h2-3,5,7-9,20H,1,4,6,10-11H2
InChIKeyVXAAYCLEUJNWKO-UHFFFAOYSA-N
XLogP3.60
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 70724058) is 2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is Clc1ccc(Cn2ccnc2-c2cc3n(n2)CCCNC3)cc1Cl.
What is the InChIKey of 2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is VXAAYCLEUJNWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5/c18-14-3-2-12(8-15(14)19)11-23-7-5-21-17(23)16-9-13-10-20-4-1-6-24(13)22-16/h2-3,5,7-9,20H,1,4,6,10-11H2.
What are the key properties of 2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 362.26 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 70724058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).