methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate

C22H23N5O3 — CID 176506804

IUPACmethyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2CCC(n3cc(-c4ccncn4)cn3)CC2)cc1
InChIInChI=1S/C22H23N5O3/c1-30-22(29)16-4-2-15(3-5-16)21(28)26-18-6-8-19(9-7-18)27-13-17(12-25-27)20-10-11-23-14-24-20/h2-5,10-14,18-19H,6-9H2,1H3,(H,26,28)
InChIKeyVFRDLQRKEKWKSI-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.04
Rot. Bonds5

About methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate

methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate (PubChem CID 176506804) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate
PubChem CID176506804
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Namemethyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2CCC(n3cc(-c4ccncn4)cn3)CC2)cc1
InChIInChI=1S/C22H23N5O3/c1-30-22(29)16-4-2-15(3-5-16)21(28)26-18-6-8-19(9-7-18)27-13-17(12-25-27)20-10-11-23-14-24-20/h2-5,10-14,18-19H,6-9H2,1H3,(H,26,28)
InChIKeyVFRDLQRKEKWKSI-UHFFFAOYSA-N
XLogP3.04
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate with MolForge

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Related Compounds

5-methyl-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]thiophene-2-carboxamide
CID 175644648
2-(4-chlorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide
CID 175642742
1-(2-fluorophenyl)-3-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]urea
CID 175645470
2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide
CID 175645939
3-methyl-N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]furan-2-carboxamide
CID 176502237
2-(dimethylamino)-N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]acetamide
CID 175644408
methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate
CID 162426999
methyl 4-[[(5R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]carbamoyl]benzoate
CID 124725421
N-cyclopropyl-6-(1-phenylpyrazol-4-yl)pyridine-3-carboxamide
CID 4171890
N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 110876575
methyl 4-[[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]carbamoyl]benzoate
CID 91631663
N-cyclopentylpyridine-4-carboxamide
CID 4212000

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate (CID 176506804) is methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC2CCC(n3cc(-c4ccncn4)cn3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate?
The InChIKey is VFRDLQRKEKWKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-30-22(29)16-4-2-15(3-5-16)21(28)26-18-6-8-19(9-7-18)27-13-17(12-25-27)20-10-11-23-14-24-20/h2-5,10-14,18-19H,6-9H2,1H3,(H,26,28).
What are the key properties of methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate?
methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate has a molecular weight of 405.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]carbamoyl]benzoate is sourced from PubChem (CID 176506804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).