1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea

C16H18N4O — CID 126836553

IUPAC1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea
SMILESCC1(C)[C@@H](NC(=O)Nc2ccnnc2)[C@@H]1c1ccccc1
InChIInChI=1S/C16H18N4O/c1-16(2)13(11-6-4-3-5-7-11)14(16)20-15(21)19-12-8-9-17-18-10-12/h3-10,13-14H,1-2H3,(H2,17,19,20,21)/t13-,14-/m0/s1
InChIKeyCXZSDYDZBOXLGT-KBPBESRZSA-N
MW282.35 g/mol
LogP2.79
Rot. Bonds3

About 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea

1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea (PubChem CID 126836553) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea.

Molecular Properties

Compound Name1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea
PubChem CID126836553
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea
SMILESCC1(C)[C@@H](NC(=O)Nc2ccnnc2)[C@@H]1c1ccccc1
InChIInChI=1S/C16H18N4O/c1-16(2)13(11-6-4-3-5-7-11)14(16)20-15(21)19-12-8-9-17-18-10-12/h3-10,13-14H,1-2H3,(H2,17,19,20,21)/t13-,14-/m0/s1
InChIKeyCXZSDYDZBOXLGT-KBPBESRZSA-N
XLogP2.79
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea?
The IUPAC name of 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea (CID 126836553) is 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea.
What is the SMILES notation for 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea?
The canonical SMILES for 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea is CC1(C)[C@@H](NC(=O)Nc2ccnnc2)[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea?
The InChIKey is CXZSDYDZBOXLGT-KBPBESRZSA-N. The full InChI is InChI=1S/C16H18N4O/c1-16(2)13(11-6-4-3-5-7-11)14(16)20-15(21)19-12-8-9-17-18-10-12/h3-10,13-14H,1-2H3,(H2,17,19,20,21)/t13-,14-/m0/s1.
What are the key properties of 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea?
1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea has a molecular weight of 282.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-pyridazin-4-ylurea is sourced from PubChem (CID 126836553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).