(1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide

C19H23ClN4O2 — CID 118777792

IUPAC(1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCc1cc(NC(=O)N2C[C@H]3CC[C@@H](C2)C3O)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C19H23ClN4O2/c1-12-8-17(24(22-12)11-13-4-2-3-5-16(13)20)21-19(26)23-9-14-6-7-15(10-23)18(14)25/h2-5,8,14-15,18,25H,6-7,9-11H2,1H3,(H,21,26)/t14-,15+,18?
InChIKeySYURWHAUNFIFBL-MVVMVCHASA-N
MW374.87 g/mol
LogP3.13
Rot. Bonds3

About (1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide

(1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 118777792) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is (1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID118777792
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name(1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCc1cc(NC(=O)N2C[C@H]3CC[C@@H](C2)C3O)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C19H23ClN4O2/c1-12-8-17(24(22-12)11-13-4-2-3-5-16(13)20)21-19(26)23-9-14-6-7-15(10-23)18(14)25/h2-5,8,14-15,18,25H,6-7,9-11H2,1H3,(H,21,26)/t14-,15+,18?
InChIKeySYURWHAUNFIFBL-MVVMVCHASA-N
XLogP3.13
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide (CID 118777792) is (1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide is Cc1cc(NC(=O)N2C[C@H]3CC[C@@H](C2)C3O)n(Cc2ccccc2Cl)n1.
What is the InChIKey of (1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is SYURWHAUNFIFBL-MVVMVCHASA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-12-8-17(24(22-12)11-13-4-2-3-5-16(13)20)21-19(26)23-9-14-6-7-15(10-23)18(14)25/h2-5,8,14-15,18,25H,6-7,9-11H2,1H3,(H,21,26)/t14-,15+,18?.
What are the key properties of (1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide?
(1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 374.87 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 118777792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).