1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea

C24H27N5O2 — CID 55697344

IUPAC1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C24H27N5O2/c1-18-8-6-11-21(23(30)28-13-4-5-14-28)22(18)27-24(31)25-16-19-9-2-3-10-20(19)17-29-15-7-12-26-29/h2-3,6-12,15H,4-5,13-14,16-17H2,1H3,(H2,25,27,31)
InChIKeyKMKWMEOSKIFUMG-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.80
Rot. Bonds6

About 1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea

1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 55697344) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID55697344
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C24H27N5O2/c1-18-8-6-11-21(23(30)28-13-4-5-14-28)22(18)27-24(31)25-16-19-9-2-3-10-20(19)17-29-15-7-12-26-29/h2-3,6-12,15H,4-5,13-14,16-17H2,1H3,(H2,25,27,31)
InChIKeyKMKWMEOSKIFUMG-UHFFFAOYSA-N
XLogP3.80
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea (CID 55697344) is 1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea is Cc1cccc(C(=O)N2CCCC2)c1NC(=O)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is KMKWMEOSKIFUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-18-8-6-11-21(23(30)28-13-4-5-14-28)22(18)27-24(31)25-16-19-9-2-3-10-20(19)17-29-15-7-12-26-29/h2-3,6-12,15H,4-5,13-14,16-17H2,1H3,(H2,25,27,31).
What are the key properties of 1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 417.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 55697344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).