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

C20H22N4O3 — CID 68560854

IUPAC1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C20H22N4O3/c1-27-19-4-2-3-15(11-19)14-24(9-10-25)20(26)23-18-7-5-16(6-8-18)17-12-21-22-13-17/h2-8,11-13,25H,9-10,14H2,1H3,(H,21,22)(H,23,26)
InChIKeyNGOKTEXAUPRBFP-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.11
Rot. Bonds7

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

1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68560854) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68560854
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C20H22N4O3/c1-27-19-4-2-3-15(11-19)14-24(9-10-25)20(26)23-18-7-5-16(6-8-18)17-12-21-22-13-17/h2-8,11-13,25H,9-10,14H2,1H3,(H,21,22)(H,23,26)
InChIKeyNGOKTEXAUPRBFP-UHFFFAOYSA-N
XLogP3.11
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68560854) is 1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is COc1cccc(CN(CCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is NGOKTEXAUPRBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-27-19-4-2-3-15(11-19)14-24(9-10-25)20(26)23-18-7-5-16(6-8-18)17-12-21-22-13-17/h2-8,11-13,25H,9-10,14H2,1H3,(H,21,22)(H,23,26).
What are the key properties of 1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 366.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68560854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).