1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea

C18H23N7O3 — CID 72907266

IUPAC1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCOc1ccc(Cn2nc(C)cc2NC(=O)NCc2n[nH]c(C)n2)cc1OC
InChIInChI=1S/C18H23N7O3/c1-11-7-17(21-18(26)19-9-16-20-12(2)22-23-16)25(24-11)10-13-5-6-14(27-3)15(8-13)28-4/h5-8H,9-10H2,1-4H3,(H2,19,21,26)(H,20,22,23)
InChIKeyUMMMMCQZMBHFNK-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.01
Rot. Bonds7

About 1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea

1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 72907266) has the molecular formula C18H23N7O3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
PubChem CID72907266
Molecular FormulaC18H23N7O3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCOc1ccc(Cn2nc(C)cc2NC(=O)NCc2n[nH]c(C)n2)cc1OC
InChIInChI=1S/C18H23N7O3/c1-11-7-17(21-18(26)19-9-16-20-12(2)22-23-16)25(24-11)10-13-5-6-14(27-3)15(8-13)28-4/h5-8H,9-10H2,1-4H3,(H2,19,21,26)(H,20,22,23)
InChIKeyUMMMMCQZMBHFNK-UHFFFAOYSA-N
XLogP2.01
TPSA118.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)urea
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CID 110492414
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (CID 72907266) is 1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is COc1ccc(Cn2nc(C)cc2NC(=O)NCc2n[nH]c(C)n2)cc1OC.
What is the InChIKey of 1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is UMMMMCQZMBHFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3/c1-11-7-17(21-18(26)19-9-16-20-12(2)22-23-16)25(24-11)10-13-5-6-14(27-3)15(8-13)28-4/h5-8H,9-10H2,1-4H3,(H2,19,21,26)(H,20,22,23).
What are the key properties of 1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 385.43 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 72907266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).