3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

C19H23FN6O — CID 118777477

IUPAC3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCCc1nn(C)c(NC(=O)N(C)Cc2cnn(C)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C19H23FN6O/c1-5-16-17(14-6-8-15(20)9-7-14)18(26(4)23-16)22-19(27)24(2)11-13-10-21-25(3)12-13/h6-10,12H,5,11H2,1-4H3,(H,22,27)
InChIKeyVQDFTFCRBYVUTR-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.19
Rot. Bonds5

About 3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 118777477) has the molecular formula C19H23FN6O and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID118777477
Molecular FormulaC19H23FN6O
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC Name3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCCc1nn(C)c(NC(=O)N(C)Cc2cnn(C)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C19H23FN6O/c1-5-16-17(14-6-8-15(20)9-7-14)18(26(4)23-16)22-19(27)24(2)11-13-10-21-25(3)12-13/h6-10,12H,5,11H2,1-4H3,(H,22,27)
InChIKeyVQDFTFCRBYVUTR-UHFFFAOYSA-N
XLogP3.19
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-(diethylamino)-3-pyridinyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 47041053
3-(4-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19515649
2-(4-fluorophenoxy)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 134037064
1-(4-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 22196060
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 31850784
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 51266512
3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 86912681
2-amino-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 63110187
3-(1,3-dihydro-2-benzofuran-5-yl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 97157164
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
2-[methyl-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]acetic acid
CID 61440246
2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 60715430

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (CID 118777477) is 3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is CCc1nn(C)c(NC(=O)N(C)Cc2cnn(C)c2)c1-c1ccc(F)cc1.
What is the InChIKey of 3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is VQDFTFCRBYVUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O/c1-5-16-17(14-6-8-15(20)9-7-14)18(26(4)23-16)22-19(27)24(2)11-13-10-21-25(3)12-13/h6-10,12H,5,11H2,1-4H3,(H,22,27).
What are the key properties of 3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 370.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 118777477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).