3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide

C26H27ClN8O2 — CID 118146804

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(CCN4CCCC4)c3)c2)c1)Nc1ccccc1Cl
InChIInChI=1S/C26H27ClN8O2/c27-23-8-1-2-9-24(23)32-26(37)31-21-16-29-35(18-21)22-7-5-6-19(14-22)25(36)30-20-15-28-34(17-20)13-12-33-10-3-4-11-33/h1-2,5-9,14-18H,3-4,10-13H2,(H,30,36)(H2,31,32,37)
InChIKeyGRSJRAKNDSATJE-UHFFFAOYSA-N
MW519.01 g/mol
LogP4.71
Rot. Bonds8

About 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide (PubChem CID 118146804) has the molecular formula C26H27ClN8O2 and a molecular weight of 519.01 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide
PubChem CID118146804
Molecular FormulaC26H27ClN8O2
Molecular Weight519.01 g/mol
Exact Mass518.19
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(CCN4CCCC4)c3)c2)c1)Nc1ccccc1Cl
InChIInChI=1S/C26H27ClN8O2/c27-23-8-1-2-9-24(23)32-26(37)31-21-16-29-35(18-21)22-7-5-6-19(14-22)25(36)30-20-15-28-34(17-20)13-12-33-10-3-4-11-33/h1-2,5-9,14-18H,3-4,10-13H2,(H,30,36)(H2,31,32,37)
InChIKeyGRSJRAKNDSATJE-UHFFFAOYSA-N
XLogP4.71
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide (CID 118146804) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(CCN4CCCC4)c3)c2)c1)Nc1ccccc1Cl.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide?
The InChIKey is GRSJRAKNDSATJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O2/c27-23-8-1-2-9-24(23)32-26(37)31-21-16-29-35(18-21)22-7-5-6-19(14-22)25(36)30-20-15-28-34(17-20)13-12-33-10-3-4-11-33/h1-2,5-9,14-18H,3-4,10-13H2,(H,30,36)(H2,31,32,37).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide has a molecular weight of 519.01 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 118146804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).