N-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide

C20H21IN4OS — CID 162656412

IUPACN-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
SMILESCc1nc(-c2ccc(I)cc2)sc1-c1cc(C(=O)NC2CCCCC2)n[nH]1
InChIInChI=1S/C20H21IN4OS/c1-12-18(27-20(22-12)13-7-9-14(21)10-8-13)16-11-17(25-24-16)19(26)23-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,23,26)(H,24,25)
InChIKeySNSRMJZQIPNZFP-UHFFFAOYSA-N
MW492.39 g/mol
LogP5.18
Rot. Bonds4

About N-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide

N-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (PubChem CID 162656412) has the molecular formula C20H21IN4OS and a molecular weight of 492.39 g/mol. Its IUPAC name is N-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
PubChem CID162656412
Molecular FormulaC20H21IN4OS
Molecular Weight492.39 g/mol
Exact Mass492.05
IUPAC NameN-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
SMILESCc1nc(-c2ccc(I)cc2)sc1-c1cc(C(=O)NC2CCCCC2)n[nH]1
InChIInChI=1S/C20H21IN4OS/c1-12-18(27-20(22-12)13-7-9-14(21)10-8-13)16-11-17(25-24-16)19(26)23-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,23,26)(H,24,25)
InChIKeySNSRMJZQIPNZFP-UHFFFAOYSA-N
XLogP5.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (CID 162656412) is N-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is Cc1nc(-c2ccc(I)cc2)sc1-c1cc(C(=O)NC2CCCCC2)n[nH]1.
What is the InChIKey of N-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is SNSRMJZQIPNZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN4OS/c1-12-18(27-20(22-12)13-7-9-14(21)10-8-13)16-11-17(25-24-16)19(26)23-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
N-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 492.39 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 162656412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).