7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine

C13H12ClN5 — CID 135521878

IUPAC7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC/N=C1\CN=C(c2cn[nH]c2)c2cc(Cl)ccc2N1
InChIInChI=1S/C13H12ClN5/c1-15-12-7-16-13(8-5-17-18-6-8)10-4-9(14)2-3-11(10)19-12/h2-6H,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyGPWOJYKSDKXMSD-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.35
Rot. Bonds1

About 7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine

7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine (PubChem CID 135521878) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
PubChem CID135521878
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC/N=C1\CN=C(c2cn[nH]c2)c2cc(Cl)ccc2N1
InChIInChI=1S/C13H12ClN5/c1-15-12-7-16-13(8-5-17-18-6-8)10-4-9(14)2-3-11(10)19-12/h2-6H,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyGPWOJYKSDKXMSD-UHFFFAOYSA-N
XLogP2.35
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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7-chloro-N-methyl-5-(1H-triazol-5-yl)-3H-1,4-benzodiazepin-2-amine
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7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-3H-1,4-benzodiazepin-2-amine
CID 135499480
9-Chloro-5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043204
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The IUPAC name of 7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine (CID 135521878) is 7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The canonical SMILES for 7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine is C/N=C1\CN=C(c2cn[nH]c2)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The InChIKey is GPWOJYKSDKXMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c1-15-12-7-16-13(8-5-17-18-6-8)10-4-9(14)2-3-11(10)19-12/h2-6H,7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine has a molecular weight of 273.73 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 135521878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).