5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole

C14H21ClN4S — CID 80724652

IUPAC5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CC1(C)CCCS1
InChIInChI=1S/C14H21ClN4S/c1-9(15)12-16-11-10(2)17-18(4)13(11)19(12)8-14(3)6-5-7-20-14/h9H,5-8H2,1-4H3
InChIKeyNHERWQFZZJUDNX-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.66
Rot. Bonds3

About 5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole

5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole (PubChem CID 80724652) has the molecular formula C14H21ClN4S and a molecular weight of 312.87 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole
PubChem CID80724652
Molecular FormulaC14H21ClN4S
Molecular Weight312.87 g/mol
Exact Mass312.12
IUPAC Name5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CC1(C)CCCS1
InChIInChI=1S/C14H21ClN4S/c1-9(15)12-16-11-10(2)17-18(4)13(11)19(12)8-14(3)6-5-7-20-14/h9H,5-8H2,1-4H3
InChIKeyNHERWQFZZJUDNX-UHFFFAOYSA-N
XLogP3.66
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole (CID 80724652) is 5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(C(C)Cl)n2CC1(C)CCCS1.
What is the InChIKey of 5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole?
The InChIKey is NHERWQFZZJUDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4S/c1-9(15)12-16-11-10(2)17-18(4)13(11)19(12)8-14(3)6-5-7-20-14/h9H,5-8H2,1-4H3.
What are the key properties of 5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole has a molecular weight of 312.87 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 80724652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).