1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea

C24H29N5O3 — CID 68561431

IUPAC1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C24H29N5O3/c1-31-23-4-2-3-19(15-23)18-29(10-9-28-11-13-32-14-12-28)24(30)27-22-7-5-20(6-8-22)21-16-25-26-17-21/h2-8,15-17H,9-14,18H2,1H3,(H,25,26)(H,27,30)
InChIKeyGQMCGRYPKMDMGV-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.45
Rot. Bonds8

About 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea

1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68561431) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68561431
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C24H29N5O3/c1-31-23-4-2-3-19(15-23)18-29(10-9-28-11-13-32-14-12-28)24(30)27-22-7-5-20(6-8-22)21-16-25-26-17-21/h2-8,15-17H,9-14,18H2,1H3,(H,25,26)(H,27,30)
InChIKeyGQMCGRYPKMDMGV-UHFFFAOYSA-N
XLogP3.45
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68561431) is 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea is COc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is GQMCGRYPKMDMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-31-23-4-2-3-19(15-23)18-29(10-9-28-11-13-32-14-12-28)24(30)27-22-7-5-20(6-8-22)21-16-25-26-17-21/h2-8,15-17H,9-14,18H2,1H3,(H,25,26)(H,27,30).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 435.53 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68561431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).