3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea

C18H22FN7O2 — CID 72910438

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea
SMILESCOCCn1cnnc1CN(C)C(=O)Nc1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C18H22FN7O2/c1-24(12-17-23-20-13-25(17)6-7-28-2)18(27)22-16-9-21-26(11-16)10-14-4-3-5-15(19)8-14/h3-5,8-9,11,13H,6-7,10,12H2,1-2H3,(H,22,27)
InChIKeyOATNRPJOYLUTDA-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.97
Rot. Bonds8

About 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea (PubChem CID 72910438) has the molecular formula C18H22FN7O2 and a molecular weight of 387.42 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea
PubChem CID72910438
Molecular FormulaC18H22FN7O2
Molecular Weight387.42 g/mol
Exact Mass387.18
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea
SMILESCOCCn1cnnc1CN(C)C(=O)Nc1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C18H22FN7O2/c1-24(12-17-23-20-13-25(17)6-7-28-2)18(27)22-16-9-21-26(11-16)10-14-4-3-5-15(19)8-14/h3-5,8-9,11,13H,6-7,10,12H2,1-2H3,(H,22,27)
InChIKeyOATNRPJOYLUTDA-UHFFFAOYSA-N
XLogP1.97
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea (CID 72910438) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea is COCCn1cnnc1CN(C)C(=O)Nc1cnn(Cc2cccc(F)c2)c1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea?
The InChIKey is OATNRPJOYLUTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN7O2/c1-24(12-17-23-20-13-25(17)6-7-28-2)18(27)22-16-9-21-26(11-16)10-14-4-3-5-15(19)8-14/h3-5,8-9,11,13H,6-7,10,12H2,1-2H3,(H,22,27).
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea has a molecular weight of 387.42 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea is sourced from PubChem (CID 72910438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).