3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea

C16H26N6O — CID 124856814

IUPAC3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea
SMILESC[C@@H]1CN(C)CC[C@H]1N(C)C(=O)Nc1ccn(CCCC#N)n1
InChIInChI=1S/C16H26N6O/c1-13-12-20(2)10-6-14(13)21(3)16(23)18-15-7-11-22(19-15)9-5-4-8-17/h7,11,13-14H,4-6,9-10,12H2,1-3H3,(H,18,19,23)/t13-,14-/m1/s1
InChIKeySLQLAGOZNCAIEM-ZIAGYGMSSA-N
MW318.43 g/mol
LogP1.99
Rot. Bonds5

About 3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea

3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea (PubChem CID 124856814) has the molecular formula C16H26N6O and a molecular weight of 318.43 g/mol. Its IUPAC name is 3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea
PubChem CID124856814
Molecular FormulaC16H26N6O
Molecular Weight318.43 g/mol
Exact Mass318.22
IUPAC Name3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea
SMILESC[C@@H]1CN(C)CC[C@H]1N(C)C(=O)Nc1ccn(CCCC#N)n1
InChIInChI=1S/C16H26N6O/c1-13-12-20(2)10-6-14(13)21(3)16(23)18-15-7-11-22(19-15)9-5-4-8-17/h7,11,13-14H,4-6,9-10,12H2,1-3H3,(H,18,19,23)/t13-,14-/m1/s1
InChIKeySLQLAGOZNCAIEM-ZIAGYGMSSA-N
XLogP1.99
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea?
The IUPAC name of 3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea (CID 124856814) is 3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea is C[C@@H]1CN(C)CC[C@H]1N(C)C(=O)Nc1ccn(CCCC#N)n1.
What is the InChIKey of 3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea?
The InChIKey is SLQLAGOZNCAIEM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H26N6O/c1-13-12-20(2)10-6-14(13)21(3)16(23)18-15-7-11-22(19-15)9-5-4-8-17/h7,11,13-14H,4-6,9-10,12H2,1-3H3,(H,18,19,23)/t13-,14-/m1/s1.
What are the key properties of 3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea?
3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea has a molecular weight of 318.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea is sourced from PubChem (CID 124856814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).