methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate

C21H23N3O3S — CID 66819290

IUPACmethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)CC1
InChIInChI=1S/C21H23N3O3S/c1-13-17-12-18(28-20(17)24(23-13)16-6-4-3-5-7-16)19(25)22-15-10-8-14(9-11-15)21(26)27-2/h3-7,12,14-15H,8-11H2,1-2H3,(H,22,25)
InChIKeyMCCRMWFIPIJZIN-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.86
Rot. Bonds4

About methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate

methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 66819290) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID66819290
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Namemethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)CC1
InChIInChI=1S/C21H23N3O3S/c1-13-17-12-18(28-20(17)24(23-13)16-6-4-3-5-7-16)19(25)22-15-10-8-14(9-11-15)21(26)27-2/h3-7,12,14-15H,8-11H2,1-2H3,(H,22,25)
InChIKeyMCCRMWFIPIJZIN-UHFFFAOYSA-N
XLogP3.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexyl]carbamic acid
CID 66819242
N-[4-(4-methoxypiperidin-1-yl)cyclohexyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 66819697
N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 48505983
[methyl-[[4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexyl]carbamoyl]amino] acetate
CID 89437726
3-methyl-1-phenyl-N-pyrrolidin-3-ylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119450686
1-(4-chlorophenyl)-N-cyclopropyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 947337
cis-(1R,3R)-1-methyl-3-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66819487
N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 66819473
3-methyl-N-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 66819147
cis-(1R,3S)-3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677354
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
N-cyclooctyl-3-methyl-1-(3-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 4015786

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate (CID 66819290) is methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)CC1.
What is the InChIKey of methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is MCCRMWFIPIJZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-17-12-18(28-20(17)24(23-13)16-6-4-3-5-7-16)19(25)22-15-10-8-14(9-11-15)21(26)27-2/h3-7,12,14-15H,8-11H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 66819290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).