benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate

C21H18F2N2O2 — CID 134370059

IUPACbenzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate
SMILESCc1c(F)ccc(-c2nn3c(c2C(=O)OCc2ccccc2)CCC3)c1F
InChIInChI=1S/C21H18F2N2O2/c1-13-16(22)10-9-15(19(13)23)20-18(17-8-5-11-25(17)24-20)21(26)27-12-14-6-3-2-4-7-14/h2-4,6-7,9-10H,5,8,11-12H2,1H3
InChIKeySYBMAAXRULZIFD-UHFFFAOYSA-N
MW368.38 g/mol
LogP4.44
Rot. Bonds4

About benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate

benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate (PubChem CID 134370059) has the molecular formula C21H18F2N2O2 and a molecular weight of 368.38 g/mol. Its IUPAC name is benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate
PubChem CID134370059
Molecular FormulaC21H18F2N2O2
Molecular Weight368.38 g/mol
Exact Mass368.13
IUPAC Namebenzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate
SMILESCc1c(F)ccc(-c2nn3c(c2C(=O)OCc2ccccc2)CCC3)c1F
InChIInChI=1S/C21H18F2N2O2/c1-13-16(22)10-9-15(19(13)23)20-18(17-8-5-11-25(17)24-20)21(26)27-12-14-6-3-2-4-7-14/h2-4,6-7,9-10H,5,8,11-12H2,1H3
InChIKeySYBMAAXRULZIFD-UHFFFAOYSA-N
XLogP4.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 134370026
benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939622
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate
CID 146489593
benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate
CID 178085727
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 10566356
benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate
CID 169264201
ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034261
benzyl 3-cyclohexyl-5-methyl-1-phenylpyrazole-4-carboxylate
CID 134951291
benzyl benzoate
CID 2345
(2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid
CID 71742045

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate?
The IUPAC name of benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate (CID 134370059) is benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate?
The canonical SMILES for benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate is Cc1c(F)ccc(-c2nn3c(c2C(=O)OCc2ccccc2)CCC3)c1F.
What is the InChIKey of benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate?
The InChIKey is SYBMAAXRULZIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2/c1-13-16(22)10-9-15(19(13)23)20-18(17-8-5-11-25(17)24-20)21(26)27-12-14-6-3-2-4-7-14/h2-4,6-7,9-10H,5,8,11-12H2,1H3.
What are the key properties of benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate?
benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate has a molecular weight of 368.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate is sourced from PubChem (CID 134370059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).