1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea

C15H25N5O — CID 71861628

IUPAC1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea
SMILESCc1nn(C(C)C)c(C)c1NC(=O)N(CCC#N)C(C)C
InChIInChI=1S/C15H25N5O/c1-10(2)19(9-7-8-16)15(21)17-14-12(5)18-20(11(3)4)13(14)6/h10-11H,7,9H2,1-6H3,(H,17,21)
InChIKeyDMFCXSPMMHLQAO-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.24
Rot. Bonds5

About 1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea

1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea (PubChem CID 71861628) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea
PubChem CID71861628
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea
SMILESCc1nn(C(C)C)c(C)c1NC(=O)N(CCC#N)C(C)C
InChIInChI=1S/C15H25N5O/c1-10(2)19(9-7-8-16)15(21)17-14-12(5)18-20(11(3)4)13(14)6/h10-11H,7,9H2,1-6H3,(H,17,21)
InChIKeyDMFCXSPMMHLQAO-UHFFFAOYSA-N
XLogP3.24
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea?
The IUPAC name of 1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea (CID 71861628) is 1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea is Cc1nn(C(C)C)c(C)c1NC(=O)N(CCC#N)C(C)C.
What is the InChIKey of 1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea?
The InChIKey is DMFCXSPMMHLQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O/c1-10(2)19(9-7-8-16)15(21)17-14-12(5)18-20(11(3)4)13(14)6/h10-11H,7,9H2,1-6H3,(H,17,21).
What are the key properties of 1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea?
1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea has a molecular weight of 291.40 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-propan-2-ylurea is sourced from PubChem (CID 71861628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).