ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate

C19H23F2N3O2 — CID 56575504

IUPACethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CN(Cc2cccc(C)c2)C2CC2)c1C(F)F
InChIInChI=1S/C19H23F2N3O2/c1-3-26-19(25)16-10-22-24(17(16)18(20)21)12-23(15-7-8-15)11-14-6-4-5-13(2)9-14/h4-6,9-10,15,18H,3,7-8,11-12H2,1-2H3
InChIKeyUVPCUOJSOIGJID-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.93
Rot. Bonds8

About ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate

ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate (PubChem CID 56575504) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate
PubChem CID56575504
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nameethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CN(Cc2cccc(C)c2)C2CC2)c1C(F)F
InChIInChI=1S/C19H23F2N3O2/c1-3-26-19(25)16-10-22-24(17(16)18(20)21)12-23(15-7-8-15)11-14-6-4-5-13(2)9-14/h4-6,9-10,15,18H,3,7-8,11-12H2,1-2H3
InChIKeyUVPCUOJSOIGJID-UHFFFAOYSA-N
XLogP3.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate (CID 56575504) is ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CN(Cc2cccc(C)c2)C2CC2)c1C(F)F.
What is the InChIKey of ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate?
The InChIKey is UVPCUOJSOIGJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c1-3-26-19(25)16-10-22-24(17(16)18(20)21)12-23(15-7-8-15)11-14-6-4-5-13(2)9-14/h4-6,9-10,15,18H,3,7-8,11-12H2,1-2H3.
What are the key properties of ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 56575504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).