1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea

C22H23FN4O3 — CID 36509858

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea
SMILESCc1c([C@H](C)NC(=O)NC[C@H]2COc3ccccc3O2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O3/c1-14(19-12-25-27(15(19)2)17-9-7-16(23)8-10-17)26-22(28)24-11-18-13-29-20-5-3-4-6-21(20)30-18/h3-10,12,14,18H,11,13H2,1-2H3,(H2,24,26,28)/t14-,18-/m0/s1
InChIKeyOYECXBFTDSHDPZ-KSSFIOAISA-N
MW410.45 g/mol
LogP3.52
Rot. Bonds5

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea (PubChem CID 36509858) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea
PubChem CID36509858
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea
SMILESCc1c([C@H](C)NC(=O)NC[C@H]2COc3ccccc3O2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O3/c1-14(19-12-25-27(15(19)2)17-9-7-16(23)8-10-17)26-22(28)24-11-18-13-29-20-5-3-4-6-21(20)30-18/h3-10,12,14,18H,11,13H2,1-2H3,(H2,24,26,28)/t14-,18-/m0/s1
InChIKeyOYECXBFTDSHDPZ-KSSFIOAISA-N
XLogP3.52
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-(oxan-4-yl)urea
CID 129370928
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119292381
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide
CID 86944259
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010612
(2S)-N-[2-[[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 52523485
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 29222983
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878886
2-(diethylamino)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-phenylacetamide
CID 56549901
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea
CID 42954742
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea
CID 134042620
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215821
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
CID 55597940

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea (CID 36509858) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea is Cc1c([C@H](C)NC(=O)NC[C@H]2COc3ccccc3O2)cnn1-c1ccc(F)cc1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea?
The InChIKey is OYECXBFTDSHDPZ-KSSFIOAISA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-14(19-12-25-27(15(19)2)17-9-7-16(23)8-10-17)26-22(28)24-11-18-13-29-20-5-3-4-6-21(20)30-18/h3-10,12,14,18H,11,13H2,1-2H3,(H2,24,26,28)/t14-,18-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea has a molecular weight of 410.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea is sourced from PubChem (CID 36509858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).