1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea

C18H23FN4O2 — CID 17183461

IUPAC1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea
SMILESCc1nn(Cc2ccccc2F)c(C)c1NC(=O)NCC1CCCO1
InChIInChI=1S/C18H23FN4O2/c1-12-17(21-18(24)20-10-15-7-5-9-25-15)13(2)23(22-12)11-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-11H2,1-2H3,(H2,20,21,24)
InChIKeyLTENYWMUZHJZHM-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.99
Rot. Bonds5

About 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea

1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 17183461) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea
PubChem CID17183461
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea
SMILESCc1nn(Cc2ccccc2F)c(C)c1NC(=O)NCC1CCCO1
InChIInChI=1S/C18H23FN4O2/c1-12-17(21-18(24)20-10-15-7-5-9-25-15)13(2)23(22-12)11-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-11H2,1-2H3,(H2,20,21,24)
InChIKeyLTENYWMUZHJZHM-UHFFFAOYSA-N
XLogP2.99
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea (CID 17183461) is 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea is Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)NCC1CCCO1.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is LTENYWMUZHJZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-12-17(21-18(24)20-10-15-7-5-9-25-15)13(2)23(22-12)11-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-11H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea?
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 346.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 17183461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).