5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole

C14H21ClN4 — CID 114101213

IUPAC5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCCC1(Cn2c(C(C)Cl)nc3c(C)nn(C)c32)CC1
InChIInChI=1S/C14H21ClN4/c1-5-14(6-7-14)8-19-12(9(2)15)16-11-10(3)17-18(4)13(11)19/h9H,5-8H2,1-4H3
InChIKeyKAXQVTIRRNQREC-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.57
Rot. Bonds4

About 5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole

5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 114101213) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID114101213
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCCC1(Cn2c(C(C)Cl)nc3c(C)nn(C)c32)CC1
InChIInChI=1S/C14H21ClN4/c1-5-14(6-7-14)8-19-12(9(2)15)16-11-10(3)17-18(4)13(11)19/h9H,5-8H2,1-4H3
InChIKeyKAXQVTIRRNQREC-UHFFFAOYSA-N
XLogP3.57
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-6-ethyl-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297164
5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole
CID 80724652
5-(1-chloroethyl)-6-(2-ethoxyethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297389
5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 80612682
5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole
CID 106005079
4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide
CID 79297320
5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 106036570
ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate
CID 79276861
N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
CID 115357088
2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide
CID 81043392
4-[2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
CID 79288117
4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole
CID 79287886

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (CID 114101213) is 5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is CCC1(Cn2c(C(C)Cl)nc3c(C)nn(C)c32)CC1.
What is the InChIKey of 5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is KAXQVTIRRNQREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-5-14(6-7-14)8-19-12(9(2)15)16-11-10(3)17-18(4)13(11)19/h9H,5-8H2,1-4H3.
What are the key properties of 5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 280.80 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 114101213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).