4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide

C14H16ClF2N7O2 — CID 140927782

IUPAC4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide
SMILESCn1nnnc1NC(=O)c1nn(C)c(=O)c(C2CCCC(F)(F)C2)c1Cl
InChIInChI=1S/C14H16ClF2N7O2/c1-23-12(26)8(7-4-3-5-14(16,17)6-7)9(15)10(20-23)11(25)18-13-19-21-22-24(13)2/h7H,3-6H2,1-2H3,(H,18,19,22,25)
InChIKeyUTICBQPQUXECKR-UHFFFAOYSA-N
MW387.78 g/mol
LogP1.50
Rot. Bonds3

About 4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide

4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide (PubChem CID 140927782) has the molecular formula C14H16ClF2N7O2 and a molecular weight of 387.78 g/mol. Its IUPAC name is 4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide
PubChem CID140927782
Molecular FormulaC14H16ClF2N7O2
Molecular Weight387.78 g/mol
Exact Mass387.10
IUPAC Name4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide
SMILESCn1nnnc1NC(=O)c1nn(C)c(=O)c(C2CCCC(F)(F)C2)c1Cl
InChIInChI=1S/C14H16ClF2N7O2/c1-23-12(26)8(7-4-3-5-14(16,17)6-7)9(15)10(20-23)11(25)18-13-19-21-22-24(13)2/h7H,3-6H2,1-2H3,(H,18,19,22,25)
InChIKeyUTICBQPQUXECKR-UHFFFAOYSA-N
XLogP1.50
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide (CID 140927782) is 4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide is Cn1nnnc1NC(=O)c1nn(C)c(=O)c(C2CCCC(F)(F)C2)c1Cl.
What is the InChIKey of 4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide?
The InChIKey is UTICBQPQUXECKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N7O2/c1-23-12(26)8(7-4-3-5-14(16,17)6-7)9(15)10(20-23)11(25)18-13-19-21-22-24(13)2/h7H,3-6H2,1-2H3,(H,18,19,22,25).
What are the key properties of 4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide?
4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide has a molecular weight of 387.78 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3,3-difluorocyclohexyl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 140927782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).