1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea

C13H17ClN6O — CID 75500166

IUPAC1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)Nc1ccn(-c2ncccc2Cl)n1
InChIInChI=1S/C13H17ClN6O/c1-19(2)9-7-16-13(21)17-11-5-8-20(18-11)12-10(14)4-3-6-15-12/h3-6,8H,7,9H2,1-2H3,(H2,16,17,18,21)
InChIKeyNUEANYPANBYMHW-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.60
Rot. Bonds5

About 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea

1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 75500166) has the molecular formula C13H17ClN6O and a molecular weight of 308.77 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea
PubChem CID75500166
Molecular FormulaC13H17ClN6O
Molecular Weight308.77 g/mol
Exact Mass308.12
IUPAC Name1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)Nc1ccn(-c2ncccc2Cl)n1
InChIInChI=1S/C13H17ClN6O/c1-19(2)9-7-16-13(21)17-11-5-8-20(18-11)12-10(14)4-3-6-15-12/h3-6,8H,7,9H2,1-2H3,(H2,16,17,18,21)
InChIKeyNUEANYPANBYMHW-UHFFFAOYSA-N
XLogP1.60
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea (CID 75500166) is 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea is CN(C)CCNC(=O)Nc1ccn(-c2ncccc2Cl)n1.
What is the InChIKey of 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea?
The InChIKey is NUEANYPANBYMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O/c1-19(2)9-7-16-13(21)17-11-5-8-20(18-11)12-10(14)4-3-6-15-12/h3-6,8H,7,9H2,1-2H3,(H2,16,17,18,21).
What are the key properties of 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea?
1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 308.77 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 75500166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).