N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide

C21H23ClN4O2 — CID 134414170

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide
SMILESCC(C)c1ccc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)nn1
InChIInChI=1S/C21H23ClN4O2/c1-13(2)19-9-10-20(26-25-19)21(27)24-15-4-7-16(8-5-15)28-17-6-3-14(12-23)18(22)11-17/h3,6,9-11,13,15-16H,4-5,7-8H2,1-2H3,(H,24,27)
InChIKeyGMXZXBSBAQNLKI-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.25
Rot. Bonds5

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide (PubChem CID 134414170) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide
PubChem CID134414170
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide
SMILESCC(C)c1ccc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)nn1
InChIInChI=1S/C21H23ClN4O2/c1-13(2)19-9-10-20(26-25-19)21(27)24-15-4-7-16(8-5-15)28-17-6-3-14(12-23)18(22)11-17/h3,6,9-11,13,15-16H,4-5,7-8H2,1-2H3,(H,24,27)
InChIKeyGMXZXBSBAQNLKI-UHFFFAOYSA-N
XLogP4.25
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide (CID 134414170) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide is CC(C)c1ccc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)nn1.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide?
The InChIKey is GMXZXBSBAQNLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13(2)19-9-10-20(26-25-19)21(27)24-15-4-7-16(8-5-15)28-17-6-3-14(12-23)18(22)11-17/h3,6,9-11,13,15-16H,4-5,7-8H2,1-2H3,(H,24,27).
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide is sourced from PubChem (CID 134414170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).