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

C26H33N5O3 — CID 46947635

IUPAC1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea
SMILESCCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCCC1
InChIInChI=1S/C26H33N5O3/c1-3-31(19-20-7-6-8-23(15-20)33-2)26(32)29-24-10-9-21(22-17-27-28-18-22)16-25(24)34-14-13-30-11-4-5-12-30/h6-10,15-18H,3-5,11-14,19H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyMGHYDDQROZFWPN-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.61
Rot. Bonds10

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

1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea (PubChem CID 46947635) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea
PubChem CID46947635
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea
SMILESCCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCCC1
InChIInChI=1S/C26H33N5O3/c1-3-31(19-20-7-6-8-23(15-20)33-2)26(32)29-24-10-9-21(22-17-27-28-18-22)16-25(24)34-14-13-30-11-4-5-12-30/h6-10,15-18H,3-5,11-14,19H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyMGHYDDQROZFWPN-UHFFFAOYSA-N
XLogP4.61
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.61
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-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea (CID 46947635) is 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea is CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCCC1.
What is the InChIKey of 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The InChIKey is MGHYDDQROZFWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-3-31(19-20-7-6-8-23(15-20)33-2)26(32)29-24-10-9-21(22-17-27-28-18-22)16-25(24)34-14-13-30-11-4-5-12-30/h6-10,15-18H,3-5,11-14,19H2,1-2H3,(H,27,28)(H,29,32).
What are the key properties of 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea has a molecular weight of 463.58 g/mol, XLogP of 4.61, 10 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-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 46947635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).