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

C17H21N6O4P — CID 154809832

IUPAC3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
SMILESN#CCCn1cc(-c2ncnc3[nH]ccc23)c(C2CCCC2)n1.O=P(O)(O)O
InChIInChI=1S/C17H18N6.H3O4P/c18-7-3-9-23-10-14(15(22-23)12-4-1-2-5-12)16-13-6-8-19-17(13)21-11-20-16;1-5(2,3)4/h6,8,10-12H,1-5,9H2,(H,19,20,21);(H3,1,2,3,4)
InChIKeyBTCDIQCTFJCFCK-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.46
Rot. Bonds4

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

3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid (PubChem CID 154809832) has the molecular formula C17H21N6O4P and a molecular weight of 404.37 g/mol. Its IUPAC name is 3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid.

Molecular Properties

Compound Name3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
PubChem CID154809832
Molecular FormulaC17H21N6O4P
Molecular Weight404.37 g/mol
Exact Mass404.14
IUPAC Name3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
SMILESN#CCCn1cc(-c2ncnc3[nH]ccc23)c(C2CCCC2)n1.O=P(O)(O)O
InChIInChI=1S/C17H18N6.H3O4P/c18-7-3-9-23-10-14(15(22-23)12-4-1-2-5-12)16-13-6-8-19-17(13)21-11-20-16;1-5(2,3)4/h6,8,10-12H,1-5,9H2,(H,19,20,21);(H3,1,2,3,4)
InChIKeyBTCDIQCTFJCFCK-UHFFFAOYSA-N
XLogP2.46
TPSA160.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile
CID 174645704
[3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate
CID 174645719
N-[1-[(1R)-2-cyano-1-cyclopentylethyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-3-yl]acetamide
CID 121427552
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride
CID 158961346
3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid
CID 175691880
(2R)-2-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 90214848
3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 121427634
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 155301816
1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 129274997
3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile
CID 57477969

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid?
The IUPAC name of 3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid (CID 154809832) is 3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid.
What is the SMILES notation for 3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid?
The canonical SMILES for 3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid is N#CCCn1cc(-c2ncnc3[nH]ccc23)c(C2CCCC2)n1.O=P(O)(O)O.
What is the InChIKey of 3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid?
The InChIKey is BTCDIQCTFJCFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6.H3O4P/c18-7-3-9-23-10-14(15(22-23)12-4-1-2-5-12)16-13-6-8-19-17(13)21-11-20-16;1-5(2,3)4/h6,8,10-12H,1-5,9H2,(H,19,20,21);(H3,1,2,3,4).
What are the key properties of 3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid?
3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid has a molecular weight of 404.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid is sourced from PubChem (CID 154809832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).