1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C16H26N6O2 — CID 95773535

IUPAC1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCOCCCn1ccc(NC(=O)N[C@@H](C)c2c(C)nn(C)c2C)n1
InChIInChI=1S/C16H26N6O2/c1-11(15-12(2)19-21(4)13(15)3)17-16(23)18-14-7-9-22(20-14)8-6-10-24-5/h7,9,11H,6,8,10H2,1-5H3,(H2,17,18,20,23)/t11-/m0/s1
InChIKeyNVRHYJZLNQIMFK-NSHDSACASA-N
MW334.42 g/mol
LogP2.15
Rot. Bonds7

About 1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 95773535) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID95773535
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCOCCCn1ccc(NC(=O)N[C@@H](C)c2c(C)nn(C)c2C)n1
InChIInChI=1S/C16H26N6O2/c1-11(15-12(2)19-21(4)13(15)3)17-16(23)18-14-7-9-22(20-14)8-6-10-24-5/h7,9,11H,6,8,10H2,1-5H3,(H2,17,18,20,23)/t11-/m0/s1
InChIKeyNVRHYJZLNQIMFK-NSHDSACASA-N
XLogP2.15
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 95773535) is 1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is COCCCn1ccc(NC(=O)N[C@@H](C)c2c(C)nn(C)c2C)n1.
What is the InChIKey of 1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is NVRHYJZLNQIMFK-NSHDSACASA-N. The full InChI is InChI=1S/C16H26N6O2/c1-11(15-12(2)19-21(4)13(15)3)17-16(23)18-14-7-9-22(20-14)8-6-10-24-5/h7,9,11H,6,8,10H2,1-5H3,(H2,17,18,20,23)/t11-/m0/s1.
What are the key properties of 1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 334.42 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxypropyl)pyrazol-3-yl]-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 95773535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).