3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide

C19H20ClF2N5O3 — CID 118522496

IUPAC3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2CC3(CCNC3)C2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C19H20ClF2N5O3/c20-11-1-2-14(30-18(21)22)12(5-11)16-13(17(23)29)6-27(25-16)7-15(28)26-9-19(10-26)3-4-24-8-19/h1-2,5-6,18,24H,3-4,7-10H2,(H2,23,29)
InChIKeyIHKPCOGCNXAGIL-UHFFFAOYSA-N
MW439.85 g/mol
LogP1.73
Rot. Bonds6

About 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide

3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide (PubChem CID 118522496) has the molecular formula C19H20ClF2N5O3 and a molecular weight of 439.85 g/mol. Its IUPAC name is 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide
PubChem CID118522496
Molecular FormulaC19H20ClF2N5O3
Molecular Weight439.85 g/mol
Exact Mass439.12
IUPAC Name3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2CC3(CCNC3)C2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C19H20ClF2N5O3/c20-11-1-2-14(30-18(21)22)12(5-11)16-13(17(23)29)6-27(25-16)7-15(28)26-9-19(10-26)3-4-24-8-19/h1-2,5-6,18,24H,3-4,7-10H2,(H2,23,29)
InChIKeyIHKPCOGCNXAGIL-UHFFFAOYSA-N
XLogP1.73
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide (CID 118522496) is 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide is NC(=O)c1cn(CC(=O)N2CC3(CCNC3)C2)nc1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide?
The InChIKey is IHKPCOGCNXAGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N5O3/c20-11-1-2-14(30-18(21)22)12(5-11)16-13(17(23)29)6-27(25-16)7-15(28)26-9-19(10-26)3-4-24-8-19/h1-2,5-6,18,24H,3-4,7-10H2,(H2,23,29).
What are the key properties of 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide?
3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide has a molecular weight of 439.85 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 118522496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).