1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea

C17H20N6O — CID 122590735

IUPAC1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea
SMILESCN(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C17H20N6O/c1-21-10-14(9-19-21)13-3-5-15(6-4-13)20-17(24)22(2)16-7-8-23(11-16)12-18/h3-6,9-10,16H,7-8,11H2,1-2H3,(H,20,24)/t16-/m1/s1
InChIKeyKSOZWQBUSGXGGU-MRXNPFEDSA-N
MW324.39 g/mol
LogP2.11
Rot. Bonds3

About 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea

1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea (PubChem CID 122590735) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea
PubChem CID122590735
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea
SMILESCN(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C17H20N6O/c1-21-10-14(9-19-21)13-3-5-15(6-4-13)20-17(24)22(2)16-7-8-23(11-16)12-18/h3-6,9-10,16H,7-8,11H2,1-2H3,(H,20,24)/t16-/m1/s1
InChIKeyKSOZWQBUSGXGGU-MRXNPFEDSA-N
XLogP2.11
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea (CID 122590735) is 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea is CN(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C#N)C1.
What is the InChIKey of 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea?
The InChIKey is KSOZWQBUSGXGGU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20N6O/c1-21-10-14(9-19-21)13-3-5-15(6-4-13)20-17(24)22(2)16-7-8-23(11-16)12-18/h3-6,9-10,16H,7-8,11H2,1-2H3,(H,20,24)/t16-/m1/s1.
What are the key properties of 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea?
1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea has a molecular weight of 324.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 122590735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).