1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

C25H31ClN6O3 — CID 123425755

About 1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 123425755) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is 1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
• PubChem CID: 123425755
• Molecular Formula: C25H31ClN6O3
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.21
• IUPAC Name: 1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
• SMILES: Cc1c(Oc2ncc(Cl)cc2CN2CCN(C(=O)C(C)(C)O)CC2)ccc2c1nnn2CC1CC1
• InChI: InChI=1S/C25H31ClN6O3/c1-16-21(7-6-20-22(16)28-29-32(20)14-17-4-5-17)35-23-18(12-19(26)13-27-23)15-30-8-10-31(11-9-30)24(33)25(2,3)34/h6-7,12-13,17,34H,4-5,8-11,14-15H2,1-3H3
• InChIKey: DURAUCXVSOVMJD-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The IUPAC name of 1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 123425755) is 1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

What is the SMILES notation for 1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The canonical SMILES for 1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is Cc1c(Oc2ncc(Cl)cc2CN2CCN(C(=O)C(C)(C)O)CC2)ccc2c1nnn2CC1CC1.

What is the InChIKey of 1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The InChIKey is DURAUCXVSOVMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-16-21(7-6-20-22(16)28-29-32(20)14-17-4-5-17)35-23-18(12-19(26)13-27-23)15-30-8-10-31(11-9-30)24(33)25(2,3)34/h6-7,12-13,17,34H,4-5,8-11,14-15H2,1-3H3.

What are the key properties of 1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?

1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 499.02 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 123425755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).