trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide

C18H19F2N3O2 — CID 166260683

IUPACtrans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccnn1CC1CCOC1)[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2N3O2/c19-15-2-1-12(7-16(15)20)13-8-14(13)18(24)22-17-3-5-21-23(17)9-11-4-6-25-10-11/h1-3,5,7,11,13-14H,4,6,8-10H2,(H,22,24)/t11?,13-,14+/m0/s1
InChIKeyJBVRMSCDNKPULD-SBKAZOPESA-N
MW347.37 g/mol
LogP2.94
Rot. Bonds5

About trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 166260683) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide
PubChem CID166260683
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Nametrans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccnn1CC1CCOC1)[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2N3O2/c19-15-2-1-12(7-16(15)20)13-8-14(13)18(24)22-17-3-5-21-23(17)9-11-4-6-25-10-11/h1-3,5,7,11,13-14H,4,6,8-10H2,(H,22,24)/t11?,13-,14+/m0/s1
InChIKeyJBVRMSCDNKPULD-SBKAZOPESA-N
XLogP2.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide (CID 166260683) is trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide is O=C(Nc1ccnn1CC1CCOC1)[C@@H]1C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide?
The InChIKey is JBVRMSCDNKPULD-SBKAZOPESA-N. The full InChI is InChI=1S/C18H19F2N3O2/c19-15-2-1-12(7-16(15)20)13-8-14(13)18(24)22-17-3-5-21-23(17)9-11-4-6-25-10-11/h1-3,5,7,11,13-14H,4,6,8-10H2,(H,22,24)/t11?,13-,14+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 347.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3,4-difluorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166260683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).