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

C21H24N4O2 — CID 68564018

IUPAC1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2)C(C)C)c1
InChIInChI=1S/C21H24N4O2/c1-15(2)25(14-16-5-4-6-20(11-16)27-3)21(26)24-19-9-7-17(8-10-19)18-12-22-23-13-18/h4-13,15H,14H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyJTWXITIUGHXHNT-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.53
Rot. Bonds6

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

1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68564018) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68564018
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2)C(C)C)c1
InChIInChI=1S/C21H24N4O2/c1-15(2)25(14-16-5-4-6-20(11-16)27-3)21(26)24-19-9-7-17(8-10-19)18-12-22-23-13-18/h4-13,15H,14H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyJTWXITIUGHXHNT-UHFFFAOYSA-N
XLogP4.53
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68564018) is 1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea is COc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2)C(C)C)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is JTWXITIUGHXHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15(2)25(14-16-5-4-6-20(11-16)27-3)21(26)24-19-9-7-17(8-10-19)18-12-22-23-13-18/h4-13,15H,14H2,1-3H3,(H,22,23)(H,24,26).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 364.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68564018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).