1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea

C20H26N6O2 — CID 118792010

IUPAC1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea
SMILESCOc1ccccc1-c1c(C)nn(C)c1NC(=O)NCCCn1cc(C)cn1
InChIInChI=1S/C20H26N6O2/c1-14-12-22-26(13-14)11-7-10-21-20(27)23-19-18(15(2)24-25(19)3)16-8-5-6-9-17(16)28-4/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H2,21,23,27)
InChIKeyQEOBSHQEEUBTNF-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.12
Rot. Bonds7

About 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea

1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea (PubChem CID 118792010) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea
PubChem CID118792010
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea
SMILESCOc1ccccc1-c1c(C)nn(C)c1NC(=O)NCCCn1cc(C)cn1
InChIInChI=1S/C20H26N6O2/c1-14-12-22-26(13-14)11-7-10-21-20(27)23-19-18(15(2)24-25(19)3)16-8-5-6-9-17(16)28-4/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H2,21,23,27)
InChIKeyQEOBSHQEEUBTNF-UHFFFAOYSA-N
XLogP3.12
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97433777
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]urea
CID 72911546
1-(3-methoxy-6-methyl-2-pyridinyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]urea
CID 86793478
1-(difluoromethyl)-N-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]pyrazole-3-carboxamide
CID 134714289
N-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 134703651
N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328226
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]acetamide
CID 134713407
1-[2-(4-methylpyrazol-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)urea
CID 75507984
1-benzoyl-N-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]piperidine-2-carboxamide
CID 134697760
2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-phenylcycloprop-2-ene-1-carboxamide
CID 91834868
2-ethyl-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide
CID 19327956
(Z)-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3-diphenylprop-2-enamide
CID 19327946

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea?
The IUPAC name of 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea (CID 118792010) is 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea?
The canonical SMILES for 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea is COc1ccccc1-c1c(C)nn(C)c1NC(=O)NCCCn1cc(C)cn1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea?
The InChIKey is QEOBSHQEEUBTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-14-12-22-26(13-14)11-7-10-21-20(27)23-19-18(15(2)24-25(19)3)16-8-5-6-9-17(16)28-4/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H2,21,23,27).
What are the key properties of 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea?
1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea has a molecular weight of 382.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea is sourced from PubChem (CID 118792010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).