3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea

C13H15Cl2N5O2 — CID 97341220

IUPAC3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
SMILESC[C@@H](CO)N(C)C(=O)Nc1cnn(-c2ncc(Cl)cc2Cl)c1
InChIInChI=1S/C13H15Cl2N5O2/c1-8(7-21)19(2)13(22)18-10-5-17-20(6-10)12-11(15)3-9(14)4-16-12/h3-6,8,21H,7H2,1-2H3,(H,18,22)/t8-/m0/s1
InChIKeyTWINUUCLNRVXBQ-QMMMGPOBSA-N
MW344.20 g/mol
LogP2.42
Rot. Bonds4

About 3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea

3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea (PubChem CID 97341220) has the molecular formula C13H15Cl2N5O2 and a molecular weight of 344.20 g/mol. Its IUPAC name is 3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
PubChem CID97341220
Molecular FormulaC13H15Cl2N5O2
Molecular Weight344.20 g/mol
Exact Mass343.06
IUPAC Name3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
SMILESC[C@@H](CO)N(C)C(=O)Nc1cnn(-c2ncc(Cl)cc2Cl)c1
InChIInChI=1S/C13H15Cl2N5O2/c1-8(7-21)19(2)13(22)18-10-5-17-20(6-10)12-11(15)3-9(14)4-16-12/h3-6,8,21H,7H2,1-2H3,(H,18,22)/t8-/m0/s1
InChIKeyTWINUUCLNRVXBQ-QMMMGPOBSA-N
XLogP2.42
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea?
The IUPAC name of 3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea (CID 97341220) is 3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea.
What is the SMILES notation for 3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea?
The canonical SMILES for 3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea is C[C@@H](CO)N(C)C(=O)Nc1cnn(-c2ncc(Cl)cc2Cl)c1.
What is the InChIKey of 3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea?
The InChIKey is TWINUUCLNRVXBQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15Cl2N5O2/c1-8(7-21)19(2)13(22)18-10-5-17-20(6-10)12-11(15)3-9(14)4-16-12/h3-6,8,21H,7H2,1-2H3,(H,18,22)/t8-/m0/s1.
What are the key properties of 3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea?
3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea has a molecular weight of 344.20 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea is sourced from PubChem (CID 97341220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).