2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide

C21H22N4O2 — CID 166363200

IUPAC2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide
SMILESCN(C(=O)c1c(CN)nn2c1CCC2)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H22N4O2/c1-24(21(26)20-18(14-22)23-25-13-5-8-19(20)25)15-9-11-17(12-10-15)27-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-14,22H2,1H3
InChIKeyQSUZAXFMVPVCCV-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.36
Rot. Bonds5

About 2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide

2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide (PubChem CID 166363200) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide
PubChem CID166363200
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide
SMILESCN(C(=O)c1c(CN)nn2c1CCC2)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H22N4O2/c1-24(21(26)20-18(14-22)23-25-13-5-8-19(20)25)15-9-11-17(12-10-15)27-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-14,22H2,1H3
InChIKeyQSUZAXFMVPVCCV-UHFFFAOYSA-N
XLogP3.36
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide (CID 166363200) is 2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide is CN(C(=O)c1c(CN)nn2c1CCC2)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?
The InChIKey is QSUZAXFMVPVCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-24(21(26)20-18(14-22)23-25-13-5-8-19(20)25)15-9-11-17(12-10-15)27-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-14,22H2,1H3.
What are the key properties of 2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?
2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-methyl-N-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide is sourced from PubChem (CID 166363200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).