methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate

C25H29ClN4O4 — CID 155219241

IUPACmethyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)n2)CC1
InChIInChI=1S/C25H29ClN4O4/c1-33-25(32)16-2-7-19(8-3-16)30-13-12-23(29-30)24(31)28-18-5-10-20(11-6-18)34-21-9-4-17(15-27)22(26)14-21/h4,9,12-14,16,18-20H,2-3,5-8,10-11H2,1H3,(H,28,31)
InChIKeyXWZFULLTTQMPHY-UHFFFAOYSA-N
MW484.98 g/mol
LogP4.43
Rot. Bonds6

About methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate

methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 155219241) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID155219241
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC Namemethyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)n2)CC1
InChIInChI=1S/C25H29ClN4O4/c1-33-25(32)16-2-7-19(8-3-16)30-13-12-23(29-30)24(31)28-18-5-10-20(11-6-18)34-21-9-4-17(15-27)22(26)14-21/h4,9,12-14,16,18-20H,2-3,5-8,10-11H2,1H3,(H,28,31)
InChIKeyXWZFULLTTQMPHY-UHFFFAOYSA-N
XLogP4.43
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 155219241) is methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)n2)CC1.
What is the InChIKey of methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is XWZFULLTTQMPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-33-25(32)16-2-7-19(8-3-16)30-13-12-23(29-30)24(31)28-18-5-10-20(11-6-18)34-21-9-4-17(15-27)22(26)14-21/h4,9,12-14,16,18-20H,2-3,5-8,10-11H2,1H3,(H,28,31).
What are the key properties of methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 484.98 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 155219241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).