N-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C20H25ClF3N3O — CID 19527142

IUPACN-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25ClF3N3O/c21-16-17(14-1-2-14)27(26-18(16)20(22,23)24)9-15(28)25-10-19-6-11-3-12(7-19)5-13(4-11)8-19/h11-14H,1-10H2,(H,25,28)
InChIKeyGAGCLGBAHPUAQO-UHFFFAOYSA-N
MW415.89 g/mol
LogP4.77
Rot. Bonds5

About N-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19527142) has the molecular formula C20H25ClF3N3O and a molecular weight of 415.89 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19527142
Molecular FormulaC20H25ClF3N3O
Molecular Weight415.89 g/mol
Exact Mass415.16
IUPAC NameN-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25ClF3N3O/c21-16-17(14-1-2-14)27(26-18(16)20(22,23)24)9-15(28)25-10-19-6-11-3-12(7-19)5-13(4-11)8-19/h11-14H,1-10H2,(H,25,28)
InChIKeyGAGCLGBAHPUAQO-UHFFFAOYSA-N
XLogP4.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 4770913
Cyclopenta[c]pyrazole-1-acetamide, 1,4,5,6-tetrahydro-N-(tricyclo[3.3.1.1(3,7)]dec-1-ylmethyl)-3-(trifluoromethyl)-
CID 4916079
1-(1-adamantyl)-4-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazine
CID 5082262
N-Allyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetamide
CID 4768374
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclopentylacetamide
CID 4768438
N-(Tert-butyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]propanamide
CID 4768984
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclopentylpropanamide
CID 4769815
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-cyclohexylpropanamide
CID 4770346
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 4770823
2-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N-isobutylpropanamide
CID 4771347
N-(butan-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanamide
CID 4771758
N-(1-Adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-YL]acetamide
CID 4771817

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19527142) is N-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is GAGCLGBAHPUAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF3N3O/c21-16-17(14-1-2-14)27(26-18(16)20(22,23)24)9-15(28)25-10-19-6-11-3-12(7-19)5-13(4-11)8-19/h11-14H,1-10H2,(H,25,28).
What are the key properties of N-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 415.89 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19527142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).