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

C21H24N4O2 — CID 117077809

IUPAC1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCC(C)Oc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C21H24N4O2/c1-15(2)27-20-6-4-5-16(11-20)14-25(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)
InChIKeyCUYUUBQITFQEBR-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.53
Rot. Bonds6

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

1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 117077809) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID117077809
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCC(C)Oc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C21H24N4O2/c1-15(2)27-20-6-4-5-16(11-20)14-25(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)
InChIKeyCUYUUBQITFQEBR-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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Related Compounds

1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
1-benzyl-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68520643
1-[(3-methoxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565455
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea
CID 68563892
1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077800
1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 47071993
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea
CID 146418360
1-benzyl-1-(2-hydroxyethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565003
1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 117077542
2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid
CID 122066518
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-(4-propan-2-yloxyphenyl)urea
CID 111754633
2-(3-methoxyphenyl)-2-(methylamino)-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide
CID 137425440

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 117077809) is 1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is CC(C)Oc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is CUYUUBQITFQEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15(2)27-20-6-4-5-16(11-20)14-25(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-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-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-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 117077809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).