5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide

C23H25N5O2 — CID 26341130

IUPAC5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide
SMILESCC[C@H](O)CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1
InChIInChI=1S/C23H25N5O2/c1-2-17(29)12-24-22(30)19-13-26-28(21(19)15-8-9-15)23-25-11-16-10-7-14-5-3-4-6-18(14)20(16)27-23/h3-6,11,13,15,17,29H,2,7-10,12H2,1H3,(H,24,30)/t17-/m0/s1
InChIKeyCOZWZOUXEXQADF-KRWDZBQOSA-N
MW403.49 g/mol
LogP2.81
Rot. Bonds6

About 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide

5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide (PubChem CID 26341130) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide
PubChem CID26341130
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide
SMILESCC[C@H](O)CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1
InChIInChI=1S/C23H25N5O2/c1-2-17(29)12-24-22(30)19-13-26-28(21(19)15-8-9-15)23-25-11-16-10-7-14-5-3-4-6-18(14)20(16)27-23/h3-6,11,13,15,17,29H,2,7-10,12H2,1H3,(H,24,30)/t17-/m0/s1
InChIKeyCOZWZOUXEXQADF-KRWDZBQOSA-N
XLogP2.81
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide (CID 26341130) is 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide is CC[C@H](O)CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide?
The InChIKey is COZWZOUXEXQADF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-2-17(29)12-24-22(30)19-13-26-28(21(19)15-8-9-15)23-25-11-16-10-7-14-5-3-4-6-18(14)20(16)27-23/h3-6,11,13,15,17,29H,2,7-10,12H2,1H3,(H,24,30)/t17-/m0/s1.
What are the key properties of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide?
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(2S)-2-hydroxybutyl]pyrazole-4-carboxamide is sourced from PubChem (CID 26341130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).