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

C24H29N5O2 — CID 68567556

IUPAC1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCOc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C24H29N5O2/c1-31-23-6-4-5-19(15-23)18-29(14-13-28-11-2-3-12-28)24(30)27-22-9-7-20(8-10-22)21-16-25-26-17-21/h4-10,15-17H,2-3,11-14,18H2,1H3,(H,25,26)(H,27,30)
InChIKeyFXVIJUPKVPPUNX-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.22
Rot. Bonds8

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

1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 68567556) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID68567556
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCOc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C24H29N5O2/c1-31-23-6-4-5-19(15-23)18-29(14-13-28-11-2-3-12-28)24(30)27-22-9-7-20(8-10-22)21-16-25-26-17-21/h4-10,15-17H,2-3,11-14,18H2,1H3,(H,25,26)(H,27,30)
InChIKeyFXVIJUPKVPPUNX-UHFFFAOYSA-N
XLogP4.22
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 68567556) is 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea is COc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is FXVIJUPKVPPUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-31-23-6-4-5-19(15-23)18-29(14-13-28-11-2-3-12-28)24(30)27-22-9-7-20(8-10-22)21-16-25-26-17-21/h4-10,15-17H,2-3,11-14,18H2,1H3,(H,25,26)(H,27,30).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 419.53 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 68567556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).