[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C18H21ClF3N5O2 — CID 4767686

IUPAC[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)C(O)(C(F)(F)F)C1
InChIInChI=1S/C18H21ClF3N5O2/c1-10-3-17(29,18(20,21)22)27(24-10)13(28)15-4-11-2-12(5-15)7-16(6-11,8-15)26-9-23-14(19)25-26/h9,11-12,29H,2-8H2,1H3
InChIKeySUUHRRZMSHTKNR-UHFFFAOYSA-N
MW431.85 g/mol
LogP3.09
Rot. Bonds2

About [3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 4767686) has the molecular formula C18H21ClF3N5O2 and a molecular weight of 431.85 g/mol. Its IUPAC name is [3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID4767686
Molecular FormulaC18H21ClF3N5O2
Molecular Weight431.85 g/mol
Exact Mass431.13
IUPAC Name[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)C(O)(C(F)(F)F)C1
InChIInChI=1S/C18H21ClF3N5O2/c1-10-3-17(29,18(20,21)22)27(24-10)13(28)15-4-11-2-12(5-15)7-16(6-11,8-15)26-9-23-14(19)25-26/h9,11-12,29H,2-8H2,1H3
InChIKeySUUHRRZMSHTKNR-UHFFFAOYSA-N
XLogP3.09
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 4767686) is [3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)C(O)(C(F)(F)F)C1.
What is the InChIKey of [3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is SUUHRRZMSHTKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5O2/c1-10-3-17(29,18(20,21)22)27(24-10)13(28)15-4-11-2-12(5-15)7-16(6-11,8-15)26-9-23-14(19)25-26/h9,11-12,29H,2-8H2,1H3.
What are the key properties of [3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 431.85 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4767686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).