[[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate

C19H27ClN4O4S — CID 163754005

IUPAC[[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate
SMILESC[C@H](NOS(C)(=O)=O)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C19H27ClN4O4S/c1-12(23-28-29(6,26)27)16-15(20)17(24(5)22-16)18(25)21-11-13-7-9-14(10-8-13)19(2,3)4/h7-10,12,23H,11H2,1-6H3,(H,21,25)/t12-/m0/s1
InChIKeyLSLTWLDFZNYLEO-LBPRGKRZSA-N
MW442.97 g/mol
LogP2.84
Rot. Bonds7

About [[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate

[[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate (PubChem CID 163754005) has the molecular formula C19H27ClN4O4S and a molecular weight of 442.97 g/mol. Its IUPAC name is [[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate.

Molecular Properties

Compound Name[[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate
PubChem CID163754005
Molecular FormulaC19H27ClN4O4S
Molecular Weight442.97 g/mol
Exact Mass442.14
IUPAC Name[[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate
SMILESC[C@H](NOS(C)(=O)=O)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C19H27ClN4O4S/c1-12(23-28-29(6,26)27)16-15(20)17(24(5)22-16)18(25)21-11-13-7-9-14(10-8-13)19(2,3)4/h7-10,12,23H,11H2,1-6H3,(H,21,25)/t12-/m0/s1
InChIKeyLSLTWLDFZNYLEO-LBPRGKRZSA-N
XLogP2.84
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate?
The IUPAC name of [[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate (CID 163754005) is [[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate.
What is the SMILES notation for [[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate?
The canonical SMILES for [[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate is C[C@H](NOS(C)(=O)=O)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl.
What is the InChIKey of [[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate?
The InChIKey is LSLTWLDFZNYLEO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27ClN4O4S/c1-12(23-28-29(6,26)27)16-15(20)17(24(5)22-16)18(25)21-11-13-7-9-14(10-8-13)19(2,3)4/h7-10,12,23H,11H2,1-6H3,(H,21,25)/t12-/m0/s1.
What are the key properties of [[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate?
[[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate has a molecular weight of 442.97 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate is sourced from PubChem (CID 163754005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).