1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea

C18H27N5O2 — CID 111473770

IUPAC1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCc1cc(C)n(-c2ccc(NC(=O)NCCCC(C)(C)CO)cn2)n1
InChIInChI=1S/C18H27N5O2/c1-13-10-14(2)23(22-13)16-7-6-15(11-20-16)21-17(25)19-9-5-8-18(3,4)12-24/h6-7,10-11,24H,5,8-9,12H2,1-4H3,(H2,19,21,25)
InChIKeyVULGTRHYTMRMGJ-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.80
Rot. Bonds7

About 1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea

1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea (PubChem CID 111473770) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea
PubChem CID111473770
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCc1cc(C)n(-c2ccc(NC(=O)NCCCC(C)(C)CO)cn2)n1
InChIInChI=1S/C18H27N5O2/c1-13-10-14(2)23(22-13)16-7-6-15(11-20-16)21-17(25)19-9-5-8-18(3,4)12-24/h6-7,10-11,24H,5,8-9,12H2,1-4H3,(H2,19,21,25)
InChIKeyVULGTRHYTMRMGJ-UHFFFAOYSA-N
XLogP2.80
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.80
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-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
6-(3,5-dimethylpyrazol-1-yl)-N-(6-methyl-3-pyridinyl)pyridine-3-carboxamide
CID 166228864
(2S)-2-acetamido-N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-methylbutanamide
CID 31908169
1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111474629
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea
CID 47041302
N-[3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 31923776
3,5-dichloro-N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]benzamide
CID 31923949
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]pyridine-2-carboxamide
CID 38420472
4-amino-N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]pentanamide;dihydrochloride
CID 120564625
3-amino-N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-methylbutanamide;dihydrochloride
CID 120502939
5-chloro-N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]thiophene-2-carboxamide
CID 31908021
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(2-nitroanilino)propanamide
CID 46436330

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea (CID 111473770) is 1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea.
What is the SMILES notation for 1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The canonical SMILES for 1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea is Cc1cc(C)n(-c2ccc(NC(=O)NCCCC(C)(C)CO)cn2)n1.
What is the InChIKey of 1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The InChIKey is VULGTRHYTMRMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-13-10-14(2)23(22-13)16-7-6-15(11-20-16)21-17(25)19-9-5-8-18(3,4)12-24/h6-7,10-11,24H,5,8-9,12H2,1-4H3,(H2,19,21,25).
What are the key properties of 1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea?
1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea has a molecular weight of 345.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea is sourced from PubChem (CID 111473770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).