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

C28H35N5O — CID 19473710

IUPAC3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide
SMILESCCn1cc(C(C)NC(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)c(C)n1
InChIInChI=1S/C28H35N5O/c1-4-32-16-24(19(3)30-32)18(2)29-27(34)25-17-33(23-8-6-5-7-9-23)31-26(25)28-13-20-10-21(14-28)12-22(11-20)15-28/h5-9,16-18,20-22H,4,10-15H2,1-3H3,(H,29,34)
InChIKeyUSDHBRSPOMWLMN-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.36
Rot. Bonds6

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

3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 19473710) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide
PubChem CID19473710
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide
SMILESCCn1cc(C(C)NC(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)c(C)n1
InChIInChI=1S/C28H35N5O/c1-4-32-16-24(19(3)30-32)18(2)29-27(34)25-17-33(23-8-6-5-7-9-23)31-26(25)28-13-20-10-21(14-28)12-22(11-20)15-28/h5-9,16-18,20-22H,4,10-15H2,1-3H3,(H,29,34)
InChIKeyUSDHBRSPOMWLMN-UHFFFAOYSA-N
XLogP5.36
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-3-sulfanylpropanoate
CID 19473673
3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
CID 19473825
3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 19473781
3-(1-adamantyl)-1-phenyl-N-(4-phenylphenyl)pyrazole-4-carboxamide
CID 19473680
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
3-(1-adamantyl)-N-[3-(3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 19297920
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide
CID 19462806
3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide
CID 19473794
3-(1-adamantyl)-N-[(2-methylpyrazol-3-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 19473709
3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 5241852
3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 19282701

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide (CID 19473710) is 3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide is CCn1cc(C(C)NC(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)c(C)n1.
What is the InChIKey of 3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is USDHBRSPOMWLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-4-32-16-24(19(3)30-32)18(2)29-27(34)25-17-33(23-8-6-5-7-9-23)31-26(25)28-13-20-10-21(14-28)12-22(11-20)15-28/h5-9,16-18,20-22H,4,10-15H2,1-3H3,(H,29,34).
What are the key properties of 3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide?
3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19473710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).