2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile

C23H21Cl2N7O3 — CID 171362630

IUPAC2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
SMILESN#CC1NN(c2cc(Cl)c(-n3ncc4c3ccc(=O)n4CC3CCCCC3)c(Cl)c2)C(=O)NC1=O
InChIInChI=1S/C23H21Cl2N7O3/c24-15-8-14(31-23(35)28-22(34)17(10-26)29-31)9-16(25)21(15)32-18-6-7-20(33)30(19(18)11-27-32)12-13-4-2-1-3-5-13/h6-9,11,13,17,29H,1-5,12H2,(H,28,34,35)
InChIKeySDFPRUUUBVVTHR-UHFFFAOYSA-N
MW514.37 g/mol
LogP3.53
Rot. Bonds4

About 2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile

2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile (PubChem CID 171362630) has the molecular formula C23H21Cl2N7O3 and a molecular weight of 514.37 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
PubChem CID171362630
Molecular FormulaC23H21Cl2N7O3
Molecular Weight514.37 g/mol
Exact Mass513.11
IUPAC Name2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
SMILESN#CC1NN(c2cc(Cl)c(-n3ncc4c3ccc(=O)n4CC3CCCCC3)c(Cl)c2)C(=O)NC1=O
InChIInChI=1S/C23H21Cl2N7O3/c24-15-8-14(31-23(35)28-22(34)17(10-26)29-31)9-16(25)21(15)32-18-6-7-20(33)30(19(18)11-27-32)12-13-4-2-1-3-5-13/h6-9,11,13,17,29H,1-5,12H2,(H,28,34,35)
InChIKeySDFPRUUUBVVTHR-UHFFFAOYSA-N
XLogP3.53
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile (CID 171362630) is 2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile is N#CC1NN(c2cc(Cl)c(-n3ncc4c3ccc(=O)n4CC3CCCCC3)c(Cl)c2)C(=O)NC1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
The InChIKey is SDFPRUUUBVVTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N7O3/c24-15-8-14(31-23(35)28-22(34)17(10-26)29-31)9-16(25)21(15)32-18-6-7-20(33)30(19(18)11-27-32)12-13-4-2-1-3-5-13/h6-9,11,13,17,29H,1-5,12H2,(H,28,34,35).
What are the key properties of 2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile has a molecular weight of 514.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile is sourced from PubChem (CID 171362630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).