1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C20H20ClN3O2 — CID 3891520

IUPAC1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCOc1ccc(-c2nn(-c3cc(Cl)ccc3C)c3c2CCN3)c(OC)c1
InChIInChI=1S/C20H20ClN3O2/c1-12-4-5-13(21)10-17(12)24-20-16(8-9-22-20)19(23-24)15-7-6-14(25-2)11-18(15)26-3/h4-7,10-11,22H,8-9H2,1-3H3
InChIKeyRNXMVPRIHYBZSY-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.49
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3891520) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3891520
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCOc1ccc(-c2nn(-c3cc(Cl)ccc3C)c3c2CCN3)c(OC)c1
InChIInChI=1S/C20H20ClN3O2/c1-12-4-5-13(21)10-17(12)24-20-16(8-9-22-20)19(23-24)15-7-6-14(25-2)11-18(15)26-3/h4-7,10-11,22H,8-9H2,1-3H3
InChIKeyRNXMVPRIHYBZSY-UHFFFAOYSA-N
XLogP4.49
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3891520) is 1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is COc1ccc(-c2nn(-c3cc(Cl)ccc3C)c3c2CCN3)c(OC)c1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is RNXMVPRIHYBZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-12-4-5-13(21)10-17(12)24-20-16(8-9-22-20)19(23-24)15-7-6-14(25-2)11-18(15)26-3/h4-7,10-11,22H,8-9H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 369.85 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3891520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).