ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate

C18H19F2N3O4 — CID 139972595

IUPACethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)OC)c2)nn1CCC=C(F)F
InChIInChI=1S/C18H19F2N3O4/c1-3-27-17(24)15-11-14(22-23(15)9-5-8-16(19)20)12-6-4-7-13(10-12)21-18(25)26-2/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,21,25)
InChIKeyMQHVUARUYOUVRG-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.08
Rot. Bonds7

About ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate

ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate (PubChem CID 139972595) has the molecular formula C18H19F2N3O4 and a molecular weight of 379.36 g/mol. Its IUPAC name is ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate
PubChem CID139972595
Molecular FormulaC18H19F2N3O4
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Nameethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)OC)c2)nn1CCC=C(F)F
InChIInChI=1S/C18H19F2N3O4/c1-3-27-17(24)15-11-14(22-23(15)9-5-8-16(19)20)12-6-4-7-13(10-12)21-18(25)26-2/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,21,25)
InChIKeyMQHVUARUYOUVRG-UHFFFAOYSA-N
XLogP4.08
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate (CID 139972595) is ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)OC)c2)nn1CCC=C(F)F.
What is the InChIKey of ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate?
The InChIKey is MQHVUARUYOUVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4/c1-3-27-17(24)15-11-14(22-23(15)9-5-8-16(19)20)12-6-4-7-13(10-12)21-18(25)26-2/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,21,25).
What are the key properties of ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate?
ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate has a molecular weight of 379.36 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 139972595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).