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

C25H31N5O3 — CID 71655603

IUPAC1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1O[C@H]1CCN(C)C1
InChIInChI=1S/C25H31N5O3/c1-4-30(16-18-6-5-7-21(12-18)32-3)25(31)28-23-9-8-19(20-14-26-27-15-20)13-24(23)33-22-10-11-29(2)17-22/h5-9,12-15,22H,4,10-11,16-17H2,1-3H3,(H,26,27)(H,28,31)/t22-/m0/s1
InChIKeyLJQLCPYRTIQYAH-QFIPXVFZSA-N
MW449.56 g/mol
LogP4.22
Rot. Bonds8

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

1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 71655603) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID71655603
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1O[C@H]1CCN(C)C1
InChIInChI=1S/C25H31N5O3/c1-4-30(16-18-6-5-7-21(12-18)32-3)25(31)28-23-9-8-19(20-14-26-27-15-20)13-24(23)33-22-10-11-29(2)17-22/h5-9,12-15,22H,4,10-11,16-17H2,1-3H3,(H,26,27)(H,28,31)/t22-/m0/s1
InChIKeyLJQLCPYRTIQYAH-QFIPXVFZSA-N
XLogP4.22
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea (CID 71655603) is 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea is CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1O[C@H]1CCN(C)C1.
What is the InChIKey of 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is LJQLCPYRTIQYAH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-4-30(16-18-6-5-7-21(12-18)32-3)25(31)28-23-9-8-19(20-14-26-27-15-20)13-24(23)33-22-10-11-29(2)17-22/h5-9,12-15,22H,4,10-11,16-17H2,1-3H3,(H,26,27)(H,28,31)/t22-/m0/s1.
What are the key properties of 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea?
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 449.56 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 71655603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).