1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea

C18H22N8O2 — CID 164631099

IUPAC1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea
SMILESO=C(NCc1nc2ncccn2n1)N[C@H]1CCO[C@@H]1c1ccnn1CC1CC1
InChIInChI=1S/C18H22N8O2/c27-18(20-10-15-23-17-19-6-1-8-25(17)24-15)22-13-5-9-28-16(13)14-4-7-21-26(14)11-12-2-3-12/h1,4,6-8,12-13,16H,2-3,5,9-11H2,(H2,20,22,27)/t13-,16-/m0/s1
InChIKeyATDVJHHRJMBVJH-BBRMVZONSA-N
MW382.43 g/mol
LogP1.06
Rot. Bonds6

About 1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea

1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea (PubChem CID 164631099) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea
PubChem CID164631099
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea
SMILESO=C(NCc1nc2ncccn2n1)N[C@H]1CCO[C@@H]1c1ccnn1CC1CC1
InChIInChI=1S/C18H22N8O2/c27-18(20-10-15-23-17-19-6-1-8-25(17)24-15)22-13-5-9-28-16(13)14-4-7-21-26(14)11-12-2-3-12/h1,4,6-8,12-13,16H,2-3,5,9-11H2,(H2,20,22,27)/t13-,16-/m0/s1
InChIKeyATDVJHHRJMBVJH-BBRMVZONSA-N
XLogP1.06
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea?
The IUPAC name of 1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea (CID 164631099) is 1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea.
What is the SMILES notation for 1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea?
The canonical SMILES for 1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea is O=C(NCc1nc2ncccn2n1)N[C@H]1CCO[C@@H]1c1ccnn1CC1CC1.
What is the InChIKey of 1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea?
The InChIKey is ATDVJHHRJMBVJH-BBRMVZONSA-N. The full InChI is InChI=1S/C18H22N8O2/c27-18(20-10-15-23-17-19-6-1-8-25(17)24-15)22-13-5-9-28-16(13)14-4-7-21-26(14)11-12-2-3-12/h1,4,6-8,12-13,16H,2-3,5,9-11H2,(H2,20,22,27)/t13-,16-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea?
1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea has a molecular weight of 382.43 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-[2-(cyclopropylmethyl)pyrazol-3-yl]oxolan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)urea is sourced from PubChem (CID 164631099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).