1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea

C13H21N5O2 — CID 91647871

IUPAC1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea
SMILESCC(C)(C)[C@@H](CO)NC(=O)Nc1ccn(CCC#N)n1
InChIInChI=1S/C13H21N5O2/c1-13(2,3)10(9-19)15-12(20)16-11-5-8-18(17-11)7-4-6-14/h5,8,10,19H,4,7,9H2,1-3H3,(H2,15,16,17,20)/t10-/m1/s1
InChIKeyKJNUNRKLCHZEAR-SNVBAGLBSA-N
MW279.34 g/mol
LogP1.33
Rot. Bonds5

About 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea

1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea (PubChem CID 91647871) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea
PubChem CID91647871
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea
SMILESCC(C)(C)[C@@H](CO)NC(=O)Nc1ccn(CCC#N)n1
InChIInChI=1S/C13H21N5O2/c1-13(2,3)10(9-19)15-12(20)16-11-5-8-18(17-11)7-4-6-14/h5,8,10,19H,4,7,9H2,1-3H3,(H2,15,16,17,20)/t10-/m1/s1
InChIKeyKJNUNRKLCHZEAR-SNVBAGLBSA-N
XLogP1.33
TPSA102.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea?
The IUPAC name of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea (CID 91647871) is 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea.
What is the SMILES notation for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea?
The canonical SMILES for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea is CC(C)(C)[C@@H](CO)NC(=O)Nc1ccn(CCC#N)n1.
What is the InChIKey of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea?
The InChIKey is KJNUNRKLCHZEAR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-13(2,3)10(9-19)15-12(20)16-11-5-8-18(17-11)7-4-6-14/h5,8,10,19H,4,7,9H2,1-3H3,(H2,15,16,17,20)/t10-/m1/s1.
What are the key properties of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea?
1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea has a molecular weight of 279.34 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 91647871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).