N-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C19H25ClF3N3O — CID 4867864

IUPACN-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25ClF3N3O/c1-11-16(20)17(19(21,22)23)25-26(11)3-2-15(27)24-10-18-7-12-4-13(8-18)6-14(5-12)9-18/h12-14H,2-10H2,1H3,(H,24,27)
InChIKeyQYYWBQAWURXVSO-UHFFFAOYSA-N
MW403.88 g/mol
LogP4.59
Rot. Bonds5

About N-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 4867864) has the molecular formula C19H25ClF3N3O and a molecular weight of 403.88 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID4867864
Molecular FormulaC19H25ClF3N3O
Molecular Weight403.88 g/mol
Exact Mass403.16
IUPAC NameN-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25ClF3N3O/c1-11-16(20)17(19(21,22)23)25-26(11)3-2-15(27)24-10-18-7-12-4-13(8-18)6-14(5-12)9-18/h12-14H,2-10H2,1H3,(H,24,27)
InChIKeyQYYWBQAWURXVSO-UHFFFAOYSA-N
XLogP4.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 4867864) is N-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is QYYWBQAWURXVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClF3N3O/c1-11-16(20)17(19(21,22)23)25-26(11)3-2-15(27)24-10-18-7-12-4-13(8-18)6-14(5-12)9-18/h12-14H,2-10H2,1H3,(H,24,27).
What are the key properties of N-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 403.88 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 4867864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).