1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea

C15H22N6O2 — CID 128996222

IUPAC1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCc1cnn(CCNC(=O)N[C@H]2CCO[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C15H22N6O2/c1-11-7-18-21(9-11)5-4-16-15(22)19-13-3-6-23-14(13)12-8-17-20(2)10-12/h7-10,13-14H,3-6H2,1-2H3,(H2,16,19,22)/t13-,14+/m0/s1
InChIKeyDNXRDENSKUWCEM-UONOGXRCSA-N
MW318.38 g/mol
LogP0.75
Rot. Bonds5

About 1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea

1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea (PubChem CID 128996222) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
PubChem CID128996222
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCc1cnn(CCNC(=O)N[C@H]2CCO[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C15H22N6O2/c1-11-7-18-21(9-11)5-4-16-15(22)19-13-3-6-23-14(13)12-8-17-20(2)10-12/h7-10,13-14H,3-6H2,1-2H3,(H2,16,19,22)/t13-,14+/m0/s1
InChIKeyDNXRDENSKUWCEM-UONOGXRCSA-N
XLogP0.75
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea?
The IUPAC name of 1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea (CID 128996222) is 1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea.
What is the SMILES notation for 1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea?
The canonical SMILES for 1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea is Cc1cnn(CCNC(=O)N[C@H]2CCO[C@@H]2c2cnn(C)c2)c1.
What is the InChIKey of 1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea?
The InChIKey is DNXRDENSKUWCEM-UONOGXRCSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-11-7-18-21(9-11)5-4-16-15(22)19-13-3-6-23-14(13)12-8-17-20(2)10-12/h7-10,13-14H,3-6H2,1-2H3,(H2,16,19,22)/t13-,14+/m0/s1.
What are the key properties of 1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea?
1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea has a molecular weight of 318.38 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea is sourced from PubChem (CID 128996222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).