1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea

C10H18N4O — CID 97098545

IUPAC1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea
SMILESCCCCNC(=O)N[C@@H](C)c1cn[nH]c1
InChIInChI=1S/C10H18N4O/c1-3-4-5-11-10(15)14-8(2)9-6-12-13-7-9/h6-8H,3-5H2,1-2H3,(H,12,13)(H2,11,14,15)/t8-/m0/s1
InChIKeyNVDOHKFDYUHDRB-QMMMGPOBSA-N
MW210.28 g/mol
LogP1.57
Rot. Bonds5

About 1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea

1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea (PubChem CID 97098545) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea
PubChem CID97098545
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC Name1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea
SMILESCCCCNC(=O)N[C@@H](C)c1cn[nH]c1
InChIInChI=1S/C10H18N4O/c1-3-4-5-11-10(15)14-8(2)9-6-12-13-7-9/h6-8H,3-5H2,1-2H3,(H,12,13)(H2,11,14,15)/t8-/m0/s1
InChIKeyNVDOHKFDYUHDRB-QMMMGPOBSA-N
XLogP1.57
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea (CID 97098545) is 1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea is CCCCNC(=O)N[C@@H](C)c1cn[nH]c1.
What is the InChIKey of 1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea?
The InChIKey is NVDOHKFDYUHDRB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N4O/c1-3-4-5-11-10(15)14-8(2)9-6-12-13-7-9/h6-8H,3-5H2,1-2H3,(H,12,13)(H2,11,14,15)/t8-/m0/s1.
What are the key properties of 1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea?
1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea has a molecular weight of 210.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 97098545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).