1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea

C20H27N5O — CID 136515618

IUPAC1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)NC1CCc2[nH]ncc2C1
InChIInChI=1S/C20H27N5O/c1-24(14-15-6-2-3-7-19(15)25-10-4-5-11-25)20(26)22-17-8-9-18-16(12-17)13-21-23-18/h2-3,6-7,13,17H,4-5,8-12,14H2,1H3,(H,21,23)(H,22,26)
InChIKeyUZJJCRWNHDHZHR-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.71
Rot. Bonds4

About 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea

1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea (PubChem CID 136515618) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea.

Molecular Properties

Compound Name1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
PubChem CID136515618
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)NC1CCc2[nH]ncc2C1
InChIInChI=1S/C20H27N5O/c1-24(14-15-6-2-3-7-19(15)25-10-4-5-11-25)20(26)22-17-8-9-18-16(12-17)13-21-23-18/h2-3,6-7,13,17H,4-5,8-12,14H2,1H3,(H,21,23)(H,22,26)
InChIKeyUZJJCRWNHDHZHR-UHFFFAOYSA-N
XLogP2.71
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
The IUPAC name of 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea (CID 136515618) is 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea.
What is the SMILES notation for 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
The canonical SMILES for 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea is CN(Cc1ccccc1N1CCCC1)C(=O)NC1CCc2[nH]ncc2C1.
What is the InChIKey of 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
The InChIKey is UZJJCRWNHDHZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-24(14-15-6-2-3-7-19(15)25-10-4-5-11-25)20(26)22-17-8-9-18-16(12-17)13-21-23-18/h2-3,6-7,13,17H,4-5,8-12,14H2,1H3,(H,21,23)(H,22,26).
What are the key properties of 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea has a molecular weight of 353.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea is sourced from PubChem (CID 136515618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).