N-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide

C16H20F3N5O4 — CID 169142317

IUPACN-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide
SMILESCn1nc(COCC(F)(F)F)cc1C(=O)Nc1cc([C@H]2CCCO2)nn1CO
InChIInChI=1S/C16H20F3N5O4/c1-23-12(5-10(21-23)7-27-8-16(17,18)19)15(26)20-14-6-11(22-24(14)9-25)13-3-2-4-28-13/h5-6,13,25H,2-4,7-9H2,1H3,(H,20,26)/t13-/m1/s1
InChIKeyHOLCBFLWUIMDAN-CYBMUJFWSA-N
MW403.36 g/mol
LogP1.75
Rot. Bonds7

About N-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide

N-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide (PubChem CID 169142317) has the molecular formula C16H20F3N5O4 and a molecular weight of 403.36 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide
PubChem CID169142317
Molecular FormulaC16H20F3N5O4
Molecular Weight403.36 g/mol
Exact Mass403.15
IUPAC NameN-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide
SMILESCn1nc(COCC(F)(F)F)cc1C(=O)Nc1cc([C@H]2CCCO2)nn1CO
InChIInChI=1S/C16H20F3N5O4/c1-23-12(5-10(21-23)7-27-8-16(17,18)19)15(26)20-14-6-11(22-24(14)9-25)13-3-2-4-28-13/h5-6,13,25H,2-4,7-9H2,1H3,(H,20,26)/t13-/m1/s1
InChIKeyHOLCBFLWUIMDAN-CYBMUJFWSA-N
XLogP1.75
TPSA103.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 169143126
[(1R,2R,3R)-2-fluoro-3-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169142938
[(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169141794
[5-[1-tert-butyl-5-[[1-methyl-3-(trifluoromethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-3-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 164880112
[(1S,2R,4R)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169142117
[(1S,2R,4R)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169142662
[(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169141808
3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid
CID 122092032
1-ethyl-N-[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide
CID 138025131
3-[5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 170650527
N-[5-(3-methoxy-2,3-dihydrofuran-5-yl)-1H-pyrazol-3-yl]-1-methyl-3-(trifluoromethoxymethyl)pyrazole-5-carboxamide
CID 164880191
(2R)-N-[1-methyl-3-[(2S)-oxolan-2-yl]pyrazol-5-yl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 124890525

Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide (CID 169142317) is N-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide is Cn1nc(COCC(F)(F)F)cc1C(=O)Nc1cc([C@H]2CCCO2)nn1CO.
What is the InChIKey of N-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide?
The InChIKey is HOLCBFLWUIMDAN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20F3N5O4/c1-23-12(5-10(21-23)7-27-8-16(17,18)19)15(26)20-14-6-11(22-24(14)9-25)13-3-2-4-28-13/h5-6,13,25H,2-4,7-9H2,1H3,(H,20,26)/t13-/m1/s1.
What are the key properties of N-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide?
N-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide has a molecular weight of 403.36 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]pyrazol-5-yl]-1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 169142317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).