N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide

C23H22ClF2N3O2 — CID 86948249

IUPACN-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C23H22ClF2N3O2/c1-29-13-19(21(28-29)18-6-5-17(25)12-20(18)26)22(30)27-14-23(7-9-31-10-8-23)15-3-2-4-16(24)11-15/h2-6,11-13H,7-10,14H2,1H3,(H,27,30)
InChIKeyGCZWVPMWDHGYJH-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.50
Rot. Bonds5

About N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide

N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 86948249) has the molecular formula C23H22ClF2N3O2 and a molecular weight of 445.90 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID86948249
Molecular FormulaC23H22ClF2N3O2
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC NameN-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C23H22ClF2N3O2/c1-29-13-19(21(28-29)18-6-5-17(25)12-20(18)26)22(30)27-14-23(7-9-31-10-8-23)15-3-2-4-16(24)11-15/h2-6,11-13H,7-10,14H2,1H3,(H,27,30)
InChIKeyGCZWVPMWDHGYJH-UHFFFAOYSA-N
XLogP4.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-2-fluorobenzamide
CID 55865048
2,5-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 27448808
3-(2,4-difluorophenyl)-1-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 95900693
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[(4-fluorobenzoyl)amino]benzamide
CID 52737912
4-acetyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylpyrrole-2-carboxamide
CID 71886816
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 51091950
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
CID 60524831
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-hydroxy-4-methoxybenzamide
CID 56581235
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide
CID 138999106
2,4-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1082222
3-(2,4-difluorophenyl)-1-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazole-4-carboxamide
CID 86949234
(2R)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylbutanamide
CID 94643933

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide (CID 86948249) is N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is GCZWVPMWDHGYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O2/c1-29-13-19(21(28-29)18-6-5-17(25)12-20(18)26)22(30)27-14-23(7-9-31-10-8-23)15-3-2-4-16(24)11-15/h2-6,11-13H,7-10,14H2,1H3,(H,27,30).
What are the key properties of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 445.90 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 86948249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).