1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C21H18N6 — CID 129274997

IUPAC1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESC1=Cc2ccccc2C1.N#CCCn1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C12H10N6.C9H8/c13-3-1-5-18-7-9(6-17-18)11-10-2-4-14-12(10)16-8-15-11;1-2-5-9-7-3-6-8(9)4-1/h2,4,6-8H,1,5H2,(H,14,15,16);1-6H,7H2
InChIKeyNJNKJANQFXGJMA-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.99
Rot. Bonds3

About 1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 129274997) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID129274997
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESC1=Cc2ccccc2C1.N#CCCn1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C12H10N6.C9H8/c13-3-1-5-18-7-9(6-17-18)11-10-2-4-14-12(10)16-8-15-11;1-2-5-9-7-3-6-8(9)4-1/h2,4,6-8H,1,5H2,(H,14,15,16);1-6H,7H2
InChIKeyNJNKJANQFXGJMA-UHFFFAOYSA-N
XLogP3.99
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 90214848
3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile
CID 57477969
2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 57478053
CID 163642953
CID 163642953
(5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 138627884
4-[(2S)-4-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butan-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 138627840
CID 176978006
CID 176978006
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774
3-(4-methylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 174655807
3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 118324900
(5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 138627879

Frequently Asked Questions

What is the IUPAC name of 1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 129274997) is 1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is C1=Cc2ccccc2C1.N#CCCn1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is NJNKJANQFXGJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6.C9H8/c13-3-1-5-18-7-9(6-17-18)11-10-2-4-14-12(10)16-8-15-11;1-2-5-9-7-3-6-8(9)4-1/h2,4,6-8H,1,5H2,(H,14,15,16);1-6H,7H2.
What are the key properties of 1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 354.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 129274997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).