1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea

C21H25N5O2 — CID 122275516

IUPAC1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
SMILESCCCCOc1ccc(NC(=O)NCc2cccnc2-c2cnn(C)c2)cc1
InChIInChI=1S/C21H25N5O2/c1-3-4-12-28-19-9-7-18(8-10-19)25-21(27)23-13-16-6-5-11-22-20(16)17-14-24-26(2)15-17/h5-11,14-15H,3-4,12-13H2,1-2H3,(H2,23,25,27)
InChIKeyIKOVTTGWUJTSCJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.98
Rot. Bonds8

About 1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea

1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea (PubChem CID 122275516) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
PubChem CID122275516
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
SMILESCCCCOc1ccc(NC(=O)NCc2cccnc2-c2cnn(C)c2)cc1
InChIInChI=1S/C21H25N5O2/c1-3-4-12-28-19-9-7-18(8-10-19)25-21(27)23-13-16-6-5-11-22-20(16)17-14-24-26(2)15-17/h5-11,14-15H,3-4,12-13H2,1-2H3,(H2,23,25,27)
InChIKeyIKOVTTGWUJTSCJ-UHFFFAOYSA-N
XLogP3.98
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-3-propylurea
CID 122275511
1-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 122275480
4-methoxy-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 122275224
1-(5-chloro-2-methoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
CID 122275539
1-benzhydryl-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
CID 122275518
3-(4-methoxyphenyl)-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]propanamide
CID 122275254
1-(4-butoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 118784639
(1-methylpiperidin-4-yl) N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]carbamate
CID 122275461
1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 5217676
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
CID 122275349
pyridin-2-ylmethyl N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]carbamate
CID 121022836
3-cyano-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 122275220

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea (CID 122275516) is 1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea is CCCCOc1ccc(NC(=O)NCc2cccnc2-c2cnn(C)c2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea?
The InChIKey is IKOVTTGWUJTSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-4-12-28-19-9-7-18(8-10-19)25-21(27)23-13-16-6-5-11-22-20(16)17-14-24-26(2)15-17/h5-11,14-15H,3-4,12-13H2,1-2H3,(H2,23,25,27).
What are the key properties of 1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea?
1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea has a molecular weight of 379.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 122275516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).