3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile

C13H11ClN6 — CID 146565218

IUPAC3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile
SMILESCNc1c(-c2nn(C)cc2C#N)cnc2[nH]cc(Cl)c12
InChIInChI=1S/C13H11ClN6/c1-16-12-8(11-7(3-15)6-20(2)19-11)4-17-13-10(12)9(14)5-18-13/h4-6H,1-2H3,(H2,16,17,18)
InChIKeyNZFBBBRBTXKYDD-UHFFFAOYSA-N
MW286.73 g/mol
LogP2.53
Rot. Bonds2

About 3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile

3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile (PubChem CID 146565218) has the molecular formula C13H11ClN6 and a molecular weight of 286.73 g/mol. Its IUPAC name is 3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile
PubChem CID146565218
Molecular FormulaC13H11ClN6
Molecular Weight286.73 g/mol
Exact Mass286.07
IUPAC Name3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile
SMILESCNc1c(-c2nn(C)cc2C#N)cnc2[nH]cc(Cl)c12
InChIInChI=1S/C13H11ClN6/c1-16-12-8(11-7(3-15)6-20(2)19-11)4-17-13-10(12)9(14)5-18-13/h4-6H,1-2H3,(H2,16,17,18)
InChIKeyNZFBBBRBTXKYDD-UHFFFAOYSA-N
XLogP2.53
TPSA82.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile (CID 146565218) is 3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile is CNc1c(-c2nn(C)cc2C#N)cnc2[nH]cc(Cl)c12.
What is the InChIKey of 3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile?
The InChIKey is NZFBBBRBTXKYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6/c1-16-12-8(11-7(3-15)6-20(2)19-11)4-17-13-10(12)9(14)5-18-13/h4-6H,1-2H3,(H2,16,17,18).
What are the key properties of 3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile?
3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile has a molecular weight of 286.73 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 146565218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).