N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide

C18H23F2N5O3 — CID 126805531

IUPACN-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide
SMILESCc1nn(C)c(OCC2CCCCO2)c1C(=O)NCc1nccc(C(F)F)n1
InChIInChI=1S/C18H23F2N5O3/c1-11-15(17(26)22-9-14-21-7-6-13(23-14)16(19)20)18(25(2)24-11)28-10-12-5-3-4-8-27-12/h6-7,12,16H,3-5,8-10H2,1-2H3,(H,22,26)
InChIKeyKPXZBMVMCPEEPE-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.33
Rot. Bonds7

About N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide

N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide (PubChem CID 126805531) has the molecular formula C18H23F2N5O3 and a molecular weight of 395.41 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide
PubChem CID126805531
Molecular FormulaC18H23F2N5O3
Molecular Weight395.41 g/mol
Exact Mass395.18
IUPAC NameN-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide
SMILESCc1nn(C)c(OCC2CCCCO2)c1C(=O)NCc1nccc(C(F)F)n1
InChIInChI=1S/C18H23F2N5O3/c1-11-15(17(26)22-9-14-21-7-6-13(23-14)16(19)20)18(25(2)24-11)28-10-12-5-3-4-8-27-12/h6-7,12,16H,3-5,8-10H2,1-2H3,(H,22,26)
InChIKeyKPXZBMVMCPEEPE-UHFFFAOYSA-N
XLogP2.33
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-5-(oxan-2-ylmethoxy)-N-[(3-phenylcyclobutyl)methyl]pyrazole-4-carboxamide
CID 126798605
N-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide
CID 166342658
1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide
CID 55242116
1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile
CID 63751653
methyl 4-methyl-2-(oxolan-2-ylmethoxy)pyridine-3-carboxylate
CID 131992608
5-methyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 94025887
2,5-dimethyl-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 136538538
N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide
CID 146108153
1,5-dimethyl-N-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrazole-4-carboxamide
CID 94817888
1-(2,5-dimethylpyrazol-3-yl)-3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]urea
CID 94078517
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[4-[[(2R)-oxan-2-yl]methoxy]phenyl]urea
CID 97438214
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea
CID 97438213

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide (CID 126805531) is N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide is Cc1nn(C)c(OCC2CCCCO2)c1C(=O)NCc1nccc(C(F)F)n1.
What is the InChIKey of N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide?
The InChIKey is KPXZBMVMCPEEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O3/c1-11-15(17(26)22-9-14-21-7-6-13(23-14)16(19)20)18(25(2)24-11)28-10-12-5-3-4-8-27-12/h6-7,12,16H,3-5,8-10H2,1-2H3,(H,22,26).
What are the key properties of N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide?
N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide has a molecular weight of 395.41 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]-1,3-dimethyl-5-(oxan-2-ylmethoxy)pyrazole-4-carboxamide is sourced from PubChem (CID 126805531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).