(2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C21H26F3N5O — CID 40641980

IUPAC(2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H26F3N5O/c1-12-5-17(21(22,23)24)26-29(12)13(2)19(30)25-18-3-4-28(27-18)20-9-14-6-15(10-20)8-16(7-14)11-20/h3-5,13-16H,6-11H2,1-2H3,(H,25,27,30)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyWBIQSHCWNULXDQ-IVKJLDKCSA-N
MW421.47 g/mol
LogP4.53
Rot. Bonds4

About (2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

(2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 40641980) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is (2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID40641980
Molecular FormulaC21H26F3N5O
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name(2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H26F3N5O/c1-12-5-17(21(22,23)24)26-29(12)13(2)19(30)25-18-3-4-28(27-18)20-9-14-6-15(10-20)8-16(7-14)11-20/h3-5,13-16H,6-11H2,1-2H3,(H,25,27,30)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyWBIQSHCWNULXDQ-IVKJLDKCSA-N
XLogP4.53
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 4772164
N-(1-adamantyl)-N-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19575136
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534842
(2S)-N-(4-methylcyclohexyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 51390590
4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid
CID 51388427
(2S)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7026272
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534867
N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide
CID 4768042
N-(2-methylpropyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534685
N-(1,1-dioxothiolan-3-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 56725382
N-[2-(difluoromethoxy)-5-methylphenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534782
(1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide
CID 29055338

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of (2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 40641980) is (2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for (2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of (2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is WBIQSHCWNULXDQ-IVKJLDKCSA-N. The full InChI is InChI=1S/C21H26F3N5O/c1-12-5-17(21(22,23)24)26-29(12)13(2)19(30)25-18-3-4-28(27-18)20-9-14-6-15(10-20)8-16(7-14)11-20/h3-5,13-16H,6-11H2,1-2H3,(H,25,27,30)/t13-,14?,15?,16?,20?/m0/s1.
What are the key properties of (2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
(2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 421.47 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(1-adamantyl)pyrazol-3-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 40641980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).