4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile

C18H22N6 — CID 134187309

IUPAC4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile
SMILESCCCCC(C)C(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C18H22N6/c1-3-4-5-13(2)16(6-8-19)24-11-14(10-23-24)17-15-7-9-20-18(15)22-12-21-17/h7,9-13,16H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyMWBOHNUQKPBEQN-UHFFFAOYSA-N
MW322.42 g/mol
LogP4.10
Rot. Bonds7

About 4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile

4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile (PubChem CID 134187309) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile.

Molecular Properties

Compound Name4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile
PubChem CID134187309
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile
SMILESCCCCC(C)C(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C18H22N6/c1-3-4-5-13(2)16(6-8-19)24-11-14(10-23-24)17-15-7-9-20-18(15)22-12-21-17/h7,9-13,16H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyMWBOHNUQKPBEQN-UHFFFAOYSA-N
XLogP4.10
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-heptan-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;molecular hydrogen
CID 158542075
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57477904
(3S)-3-deuterio-3-(1,3,3,4,4-pentadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 72704791
(3S)-3-deuterio-3-(1,2,2,5,5-pentadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 72704986
3-(4-methylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 174655807
3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 57477857
3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
CID 57477780
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one
CID 66597305
4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478028

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile?
The IUPAC name of 4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile (CID 134187309) is 4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile.
What is the SMILES notation for 4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile?
The canonical SMILES for 4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile is CCCCC(C)C(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile?
The InChIKey is MWBOHNUQKPBEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-3-4-5-13(2)16(6-8-19)24-11-14(10-23-24)17-15-7-9-20-18(15)22-12-21-17/h7,9-13,16H,3-6H2,1-2H3,(H,20,21,22).
What are the key properties of 4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile?
4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile has a molecular weight of 322.42 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile is sourced from PubChem (CID 134187309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).