N-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

C21H28N4OS — CID 25224486

IUPACN-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCC(C)c1nn(-c2nccs2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N4OS/c1-13(2)18-17(11-25(24-18)20-22-3-4-27-20)19(26)23-12-21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,11,13-16H,5-10,12H2,1-2H3,(H,23,26)
InChIKeyKJNYXVCNFOAHSA-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.40
Rot. Bonds5

About N-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

N-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 25224486) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID25224486
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC NameN-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCC(C)c1nn(-c2nccs2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N4OS/c1-13(2)18-17(11-25(24-18)20-22-3-4-27-20)19(26)23-12-21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,11,13-16H,5-10,12H2,1-2H3,(H,23,26)
InChIKeyKJNYXVCNFOAHSA-UHFFFAOYSA-N
XLogP4.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 25224486) is N-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is CC(C)c1nn(-c2nccs2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is KJNYXVCNFOAHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-13(2)18-17(11-25(24-18)20-22-3-4-27-20)19(26)23-12-21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,11,13-16H,5-10,12H2,1-2H3,(H,23,26).
What are the key properties of N-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
N-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 25224486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).