1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea

C27H30N4O3 — CID 51069394

IUPAC1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea
SMILESCCCNC(=O)N(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1
InChIInChI=1S/C27H30N4O3/c1-4-15-28-27(32)30(18-24-14-9-16-33-24)19-25-21(3)29-31(22-11-6-5-7-12-22)26(25)34-23-13-8-10-20(2)17-23/h5-14,16-17H,4,15,18-19H2,1-3H3,(H,28,32)
InChIKeyHTANJTGIHFSVFX-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.00
Rot. Bonds9

About 1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea

1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea (PubChem CID 51069394) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea
PubChem CID51069394
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea
SMILESCCCNC(=O)N(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1
InChIInChI=1S/C27H30N4O3/c1-4-15-28-27(32)30(18-24-14-9-16-33-24)19-25-21(3)29-31(22-11-6-5-7-12-22)26(25)34-23-13-8-10-20(2)17-23/h5-14,16-17H,4,15,18-19H2,1-3H3,(H,28,32)
InChIKeyHTANJTGIHFSVFX-UHFFFAOYSA-N
XLogP6.00
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea with MolForge

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Related Compounds

1-(2-methoxyethyl)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-propylurea
CID 51068718
1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol
CID 46025997
(2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218387
(2R)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218389
3-ethyl-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 93136207
N-(furan-2-ylmethyl)-3-[3-methyl-1-(3-methylphenyl)-5-phenoxypyrazol-4-yl]propanamide
CID 46042982
1-(furan-2-ylmethoxy)-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 42843177
3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea
CID 51069388
1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol
CID 46026649
N-(furan-2-ylmethyl)-3-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)propanamide
CID 42796779
N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide
CID 51068682
1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-methoxypropan-2-ol
CID 46026653

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea?
The IUPAC name of 1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea (CID 51069394) is 1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea is CCCNC(=O)N(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea?
The InChIKey is HTANJTGIHFSVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-15-28-27(32)30(18-24-14-9-16-33-24)19-25-21(3)29-31(22-11-6-5-7-12-22)26(25)34-23-13-8-10-20(2)17-23/h5-14,16-17H,4,15,18-19H2,1-3H3,(H,28,32).
What are the key properties of 1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea?
1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea has a molecular weight of 458.56 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-3-propylurea is sourced from PubChem (CID 51069394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).