1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea

C18H20N6O — CID 47048736

IUPAC1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESO=C(NCCCNc1ccccn1)Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C18H20N6O/c25-18(21-11-4-10-20-17-8-1-2-9-19-17)23-15-6-3-7-16(14-15)24-13-5-12-22-24/h1-3,5-9,12-14H,4,10-11H2,(H,19,20)(H2,21,23,25)
InChIKeyJREGPAHMRUBHIE-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.89
Rot. Bonds7

About 1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea

1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea (PubChem CID 47048736) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea.

Molecular Properties

Compound Name1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea
PubChem CID47048736
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESO=C(NCCCNc1ccccn1)Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C18H20N6O/c25-18(21-11-4-10-20-17-8-1-2-9-19-17)23-15-6-3-7-16(14-15)24-13-5-12-22-24/h1-3,5-9,12-14H,4,10-11H2,(H,19,20)(H2,21,23,25)
InChIKeyJREGPAHMRUBHIE-UHFFFAOYSA-N
XLogP2.89
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[4-(pyridin-2-ylamino)butyl]urea
CID 51108284
1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea
CID 112837810
1-[2-(4-chlorophenoxy)ethyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 55746582
N-(3-pyrazol-1-ylphenyl)pyridin-2-amine
CID 162630753
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 55746297
3-(ethylamino)-N-(3-pyrazol-1-ylphenyl)propanamide
CID 62832323
3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid
CID 55049356
1-[(2R)-2-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 51954037
5-oxo-5-(3-pyrazol-1-ylanilino)pentanoic acid
CID 60940474
4-methyl-4-[(3-pyrazol-1-ylphenyl)carbamoylamino]pentanoic acid
CID 122076454
1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 95775579
1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 30868250

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea?
The IUPAC name of 1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea (CID 47048736) is 1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea.
What is the SMILES notation for 1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea?
The canonical SMILES for 1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea is O=C(NCCCNc1ccccn1)Nc1cccc(-n2cccn2)c1.
What is the InChIKey of 1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea?
The InChIKey is JREGPAHMRUBHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c25-18(21-11-4-10-20-17-8-1-2-9-19-17)23-15-6-3-7-16(14-15)24-13-5-12-22-24/h1-3,5-9,12-14H,4,10-11H2,(H,19,20)(H2,21,23,25).
What are the key properties of 1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea?
1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea has a molecular weight of 336.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea is sourced from PubChem (CID 47048736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).