3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide

C32H34N6O2 — CID 19473825

IUPAC3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
SMILESCCn1cc(NC(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2ccccc2)n1
InChIInChI=1S/C32H34N6O2/c1-2-37-20-27(28(35-37)31(40)33-24-9-5-3-6-10-24)34-30(39)26-19-38(25-11-7-4-8-12-25)36-29(26)32-16-21-13-22(17-32)15-23(14-21)18-32/h3-12,19-23H,2,13-18H2,1H3,(H,33,40)(H,34,39)
InChIKeyMTBYPNQDPIXHOL-UHFFFAOYSA-N
MW534.66 g/mol
LogP6.06
Rot. Bonds7

About 3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide

3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 19473825) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
PubChem CID19473825
Molecular FormulaC32H34N6O2
Molecular Weight534.66 g/mol
Exact Mass534.27
IUPAC Name3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
SMILESCCn1cc(NC(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2ccccc2)n1
InChIInChI=1S/C32H34N6O2/c1-2-37-20-27(28(35-37)31(40)33-24-9-5-3-6-10-24)34-30(39)26-19-38(25-11-7-4-8-12-25)36-29(26)32-16-21-13-22(17-32)15-23(14-21)18-32/h3-12,19-23H,2,13-18H2,1H3,(H,33,40)(H,34,39)
InChIKeyMTBYPNQDPIXHOL-UHFFFAOYSA-N
XLogP6.06
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-adamantyl)-1-phenyl-N-(4-phenylphenyl)pyrazole-4-carboxamide
CID 19473680
3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 19473710
3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 5241852
3-(1-adamantyl)-N-[1-methyl-5-(propylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
CID 19396150
3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide
CID 19473794
3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide
CID 19473857
3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide
CID 19473874
4-[(2,4-dimethylbenzoyl)amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 19404759
ethyl (2R)-2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-3-sulfanylpropanoate
CID 19473673
4-[(2,4-dichlorobenzoyl)amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 17022084
3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19473788
4-(cyclohexanecarbonylamino)-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 19404792

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide (CID 19473825) is 3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide is CCn1cc(NC(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2ccccc2)n1.
What is the InChIKey of 3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is MTBYPNQDPIXHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-2-37-20-27(28(35-37)31(40)33-24-9-5-3-6-10-24)34-30(39)26-19-38(25-11-7-4-8-12-25)36-29(26)32-16-21-13-22(17-32)15-23(14-21)18-32/h3-12,19-23H,2,13-18H2,1H3,(H,33,40)(H,34,39).
What are the key properties of 3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide?
3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19473825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).