1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea

C16H28N4O — CID 99838721

IUPAC1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea
SMILESCc1c([C@H](C)NC(=O)N(CC2CCC2)C(C)C)cnn1C
InChIInChI=1S/C16H28N4O/c1-11(2)20(10-14-7-6-8-14)16(21)18-12(3)15-9-17-19(5)13(15)4/h9,11-12,14H,6-8,10H2,1-5H3,(H,18,21)/t12-/m0/s1
InChIKeySMPHFPLXGREYDS-LBPRGKRZSA-N
MW292.43 g/mol
LogP3.01
Rot. Bonds5

About 1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea

1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea (PubChem CID 99838721) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea
PubChem CID99838721
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea
SMILESCc1c([C@H](C)NC(=O)N(CC2CCC2)C(C)C)cnn1C
InChIInChI=1S/C16H28N4O/c1-11(2)20(10-14-7-6-8-14)16(21)18-12(3)15-9-17-19(5)13(15)4/h9,11-12,14H,6-8,10H2,1-5H3,(H,18,21)/t12-/m0/s1
InChIKeySMPHFPLXGREYDS-LBPRGKRZSA-N
XLogP3.01
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea?
The IUPAC name of 1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea (CID 99838721) is 1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea?
The canonical SMILES for 1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea is Cc1c([C@H](C)NC(=O)N(CC2CCC2)C(C)C)cnn1C.
What is the InChIKey of 1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea?
The InChIKey is SMPHFPLXGREYDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H28N4O/c1-11(2)20(10-14-7-6-8-14)16(21)18-12(3)15-9-17-19(5)13(15)4/h9,11-12,14H,6-8,10H2,1-5H3,(H,18,21)/t12-/m0/s1.
What are the key properties of 1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea?
1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea has a molecular weight of 292.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea is sourced from PubChem (CID 99838721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).