5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide

C19H30ClF2N3O2 — CID 57335574

IUPAC5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide
SMILESCCCCC(CCCC)(NC(=O)c1c(C(F)F)nn(C)c1Cl)C1CCCO1
InChIInChI=1S/C19H30ClF2N3O2/c1-4-6-10-19(11-7-5-2,13-9-8-12-27-13)23-18(26)14-15(17(21)22)24-25(3)16(14)20/h13,17H,4-12H2,1-3H3,(H,23,26)
InChIKeyJFKMZSYFNSEBCH-UHFFFAOYSA-N
MW405.92 g/mol
LogP5.04
Rot. Bonds10

About 5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide

5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide (PubChem CID 57335574) has the molecular formula C19H30ClF2N3O2 and a molecular weight of 405.92 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide
PubChem CID57335574
Molecular FormulaC19H30ClF2N3O2
Molecular Weight405.92 g/mol
Exact Mass405.20
IUPAC Name5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide
SMILESCCCCC(CCCC)(NC(=O)c1c(C(F)F)nn(C)c1Cl)C1CCCO1
InChIInChI=1S/C19H30ClF2N3O2/c1-4-6-10-19(11-7-5-2,13-9-8-12-27-13)23-18(26)14-15(17(21)22)24-25(3)16(14)20/h13,17H,4-12H2,1-3H3,(H,23,26)
InChIKeyJFKMZSYFNSEBCH-UHFFFAOYSA-N
XLogP5.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.92
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide (CID 57335574) is 5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide is CCCCC(CCCC)(NC(=O)c1c(C(F)F)nn(C)c1Cl)C1CCCO1.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide?
The InChIKey is JFKMZSYFNSEBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClF2N3O2/c1-4-6-10-19(11-7-5-2,13-9-8-12-27-13)23-18(26)14-15(17(21)22)24-25(3)16(14)20/h13,17H,4-12H2,1-3H3,(H,23,26).
What are the key properties of 5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide?
5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide has a molecular weight of 405.92 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-methyl-N-[5-(oxolan-2-yl)nonan-5-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 57335574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).