N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

C22H29F2N3O2 — CID 86972103

IUPACN-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C22H29F2N3O2/c1-13-19(14(2)27(26-13)18-9-8-16(23)11-17(18)24)21(28)25-12-15-7-6-10-29-20(15)22(3,4)5/h8-9,11,15,20H,6-7,10,12H2,1-5H3,(H,25,28)
InChIKeyUARVJPVHVWFXNM-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.34
Rot. Bonds4

About N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 86972103) has the molecular formula C22H29F2N3O2 and a molecular weight of 405.49 g/mol. Its IUPAC name is N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID86972103
Molecular FormulaC22H29F2N3O2
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC NameN-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C22H29F2N3O2/c1-13-19(14(2)27(26-13)18-9-8-16(23)11-17(18)24)21(28)25-12-15-7-6-10-29-20(15)22(3,4)5/h8-9,11,15,20H,6-7,10,12H2,1-5H3,(H,25,28)
InChIKeyUARVJPVHVWFXNM-UHFFFAOYSA-N
XLogP4.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-difluorophenyl)-3,5-dimethyl-N-[[(2S)-thiolan-2-yl]methyl]pyrazole-4-carboxamide
CID 96539273
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 52908736
N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 86942729
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 51940559
5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
CID 30823116
N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55859450
1-(2,4-difluorophenyl)-N-(4-iodophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55639239
(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 125148672
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 55638722
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 55639396
N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
CID 99809033
1-(2,4-difluorophenyl)-N-[4-(2-hydroxycyclohexyl)oxyphenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 86974256

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 86972103) is N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is UARVJPVHVWFXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O2/c1-13-19(14(2)27(26-13)18-9-8-16(23)11-17(18)24)21(28)25-12-15-7-6-10-29-20(15)22(3,4)5/h8-9,11,15,20H,6-7,10,12H2,1-5H3,(H,25,28).
What are the key properties of N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 405.49 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 86972103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).