N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide

C27H30Cl2N4O — CID 45482294

IUPACN-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIInChI=1S/C27H30Cl2N4O/c1-15-4-5-16(2)32(15)26-17(3)24(31-33(26)21-6-7-22(28)23(29)11-21)25(34)30-27-12-18-8-19(13-27)10-20(9-18)14-27/h4-7,11,18-20H,8-10,12-14H2,1-3H3,(H,30,34)
InChIKeyYTNATBWTFKMMIN-UHFFFAOYSA-N
MW497.47 g/mol
LogP6.59
Rot. Bonds4

About N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide

N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide (PubChem CID 45482294) has the molecular formula C27H30Cl2N4O and a molecular weight of 497.47 g/mol. Its IUPAC name is N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
PubChem CID45482294
Molecular FormulaC27H30Cl2N4O
Molecular Weight497.47 g/mol
Exact Mass496.18
IUPAC NameN-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIInChI=1S/C27H30Cl2N4O/c1-15-4-5-16(2)32(15)26-17(3)24(31-33(26)21-6-7-22(28)23(29)11-21)25(34)30-27-12-18-8-19(13-27)10-20(9-18)14-27/h4-7,11,18-20H,8-10,12-14H2,1-3H3,(H,30,34)
InChIKeyYTNATBWTFKMMIN-UHFFFAOYSA-N
XLogP6.59
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide (CID 45482294) is N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C.
What is the InChIKey of N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The InChIKey is YTNATBWTFKMMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O/c1-15-4-5-16(2)32(15)26-17(3)24(31-33(26)21-6-7-22(28)23(29)11-21)25(34)30-27-12-18-8-19(13-27)10-20(9-18)14-27/h4-7,11,18-20H,8-10,12-14H2,1-3H3,(H,30,34).
What are the key properties of N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide has a molecular weight of 497.47 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 45482294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).