1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea

C13H14ClN5O — CID 91649929

IUPAC1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea
SMILESC=C(C)CNC(=O)Nc1ccn(-c2ncccc2Cl)n1
InChIInChI=1S/C13H14ClN5O/c1-9(2)8-16-13(20)17-11-5-7-19(18-11)12-10(14)4-3-6-15-12/h3-7H,1,8H2,2H3,(H2,16,17,18,20)
InChIKeyLAURMXIOTLCMPI-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.62
Rot. Bonds4

About 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea

1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea (PubChem CID 91649929) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea.

Molecular Properties

Compound Name1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea
PubChem CID91649929
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea
SMILESC=C(C)CNC(=O)Nc1ccn(-c2ncccc2Cl)n1
InChIInChI=1S/C13H14ClN5O/c1-9(2)8-16-13(20)17-11-5-7-19(18-11)12-10(14)4-3-6-15-12/h3-7H,1,8H2,2H3,(H2,16,17,18,20)
InChIKeyLAURMXIOTLCMPI-UHFFFAOYSA-N
XLogP2.62
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea?
The IUPAC name of 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea (CID 91649929) is 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea.
What is the SMILES notation for 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea?
The canonical SMILES for 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea is C=C(C)CNC(=O)Nc1ccn(-c2ncccc2Cl)n1.
What is the InChIKey of 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea?
The InChIKey is LAURMXIOTLCMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c1-9(2)8-16-13(20)17-11-5-7-19(18-11)12-10(14)4-3-6-15-12/h3-7H,1,8H2,2H3,(H2,16,17,18,20).
What are the key properties of 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea?
1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea has a molecular weight of 291.74 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea is sourced from PubChem (CID 91649929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).