1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea

C24H29N5O2 — CID 68567278

IUPAC1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCCN(Cc1ccccc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1O[C@H]1CCN(C)C1
InChIInChI=1S/C24H29N5O2/c1-3-29(16-18-7-5-4-6-8-18)24(30)27-22-10-9-19(20-14-25-26-15-20)13-23(22)31-21-11-12-28(2)17-21/h4-10,13-15,21H,3,11-12,16-17H2,1-2H3,(H,25,26)(H,27,30)/t21-/m0/s1
InChIKeyUREGAFLQVWBMLM-NRFANRHFSA-N
MW419.53 g/mol
LogP4.21
Rot. Bonds7

About 1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea

1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68567278) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68567278
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCCN(Cc1ccccc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1O[C@H]1CCN(C)C1
InChIInChI=1S/C24H29N5O2/c1-3-29(16-18-7-5-4-6-8-18)24(30)27-22-10-9-19(20-14-25-26-15-20)13-23(22)31-21-11-12-28(2)17-21/h4-10,13-15,21H,3,11-12,16-17H2,1-2H3,(H,25,26)(H,27,30)/t21-/m0/s1
InChIKeyUREGAFLQVWBMLM-NRFANRHFSA-N
XLogP4.21
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562576
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565165
1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
CID 68562449
1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563745
1-[(3-methoxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565455
2-hydroxy-2-(4-methoxyphenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 117077587
3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 68563409
1-benzyl-1-(2-hydroxyethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565003
(3R)-6-methoxy-N-[2-(1-methylpiperidin-4-yl)oxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117077638
2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536436
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-2-phenylacetamide
CID 90385244
N-benzyl-N-(cyclopropylmethyl)-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 67107127

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea (CID 68567278) is 1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea is CCN(Cc1ccccc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1O[C@H]1CCN(C)C1.
What is the InChIKey of 1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is UREGAFLQVWBMLM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-3-29(16-18-7-5-4-6-8-18)24(30)27-22-10-9-19(20-14-25-26-15-20)13-23(22)31-21-11-12-28(2)17-21/h4-10,13-15,21H,3,11-12,16-17H2,1-2H3,(H,25,26)(H,27,30)/t21-/m0/s1.
What are the key properties of 1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea?
1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 419.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68567278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).