1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea

C23H25N5O3 — CID 86880160

IUPAC1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
SMILESC#CCOc1cc(CNC(=O)NCc2ccc(-n3nc(C)cc3C)nc2)ccc1OC
InChIInChI=1S/C23H25N5O3/c1-5-10-31-21-12-18(6-8-20(21)30-4)13-25-23(29)26-15-19-7-9-22(24-14-19)28-17(3)11-16(2)27-28/h1,6-9,11-12,14H,10,13,15H2,2-4H3,(H2,25,26,29)
InChIKeyASOMZCBFPAZEPV-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.90
Rot. Bonds8

About 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea (PubChem CID 86880160) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
PubChem CID86880160
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
SMILESC#CCOc1cc(CNC(=O)NCc2ccc(-n3nc(C)cc3C)nc2)ccc1OC
InChIInChI=1S/C23H25N5O3/c1-5-10-31-21-12-18(6-8-20(21)30-4)13-25-23(29)26-15-19-7-9-22(24-14-19)28-17(3)11-16(2)27-28/h1,6-9,11-12,14H,10,13,15H2,2-4H3,(H2,25,26,29)
InChIKeyASOMZCBFPAZEPV-UHFFFAOYSA-N
XLogP2.90
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea with MolForge

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111202538
1-(cyclobutylmethyl)-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]urea
CID 51084393
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 86880198
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111590023
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181375
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxypyridine-4-carboxamide
CID 99810655
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxamide
CID 55349924
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111053221
1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111878826
1-amino-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119848586
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250244
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 51120474

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
The IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea (CID 86880160) is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
The canonical SMILES for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea is C#CCOc1cc(CNC(=O)NCc2ccc(-n3nc(C)cc3C)nc2)ccc1OC.
What is the InChIKey of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
The InChIKey is ASOMZCBFPAZEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-5-10-31-21-12-18(6-8-20(21)30-4)13-25-23(29)26-15-19-7-9-22(24-14-19)28-17(3)11-16(2)27-28/h1,6-9,11-12,14H,10,13,15H2,2-4H3,(H2,25,26,29).
What are the key properties of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea has a molecular weight of 419.49 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea is sourced from PubChem (CID 86880160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).