3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide

C29H28ClFN6O — CID 19473779

IUPAC3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H28ClFN6O/c30-25-11-22(31)7-6-21(25)15-36-17-32-28(35-36)33-27(38)24-16-37(23-4-2-1-3-5-23)34-26(24)29-12-18-8-19(13-29)10-20(9-18)14-29/h1-7,11,16-20H,8-10,12-15H2,(H,33,35,38)
InChIKeyLYCNXMXRGWCHSB-UHFFFAOYSA-N
MW531.04 g/mol
LogP6.02
Rot. Bonds6

About 3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide

3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 19473779) has the molecular formula C29H28ClFN6O and a molecular weight of 531.04 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
PubChem CID19473779
Molecular FormulaC29H28ClFN6O
Molecular Weight531.04 g/mol
Exact Mass530.20
IUPAC Name3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H28ClFN6O/c30-25-11-22(31)7-6-21(25)15-36-17-32-28(35-36)33-27(38)24-16-37(23-4-2-1-3-5-23)34-26(24)29-12-18-8-19(13-29)10-20(9-18)14-29/h1-7,11,16-20H,8-10,12-15H2,(H,33,35,38)
InChIKeyLYCNXMXRGWCHSB-UHFFFAOYSA-N
XLogP6.02
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.04
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19473788
3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide
CID 19473794
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzamide
CID 4867176
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281392
3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19473671
3-(1-adamantyl)-1-phenyl-N-(4-phenylphenyl)pyrazole-4-carboxamide
CID 19473680
3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide
CID 19473874
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280841
3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 19473781
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507192
3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
CID 19473825
3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 5241852

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide (CID 19473779) is 3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide is O=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is LYCNXMXRGWCHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O/c30-25-11-22(31)7-6-21(25)15-36-17-32-28(35-36)33-27(38)24-16-37(23-4-2-1-3-5-23)34-26(24)29-12-18-8-19(13-29)10-20(9-18)14-29/h1-7,11,16-20H,8-10,12-15H2,(H,33,35,38).
What are the key properties of 3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide?
3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 531.04 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19473779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).