phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate

C21H25N4O3+ — CID 142204990

IUPACphenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate
SMILESCO[n+]1cc(-n2nc(C(C)(C)C)cc2NC(=O)Oc2ccccc2)ccc1C
InChIInChI=1S/C21H24N4O3/c1-15-11-12-16(14-24(15)27-5)25-19(13-18(23-25)21(2,3)4)22-20(26)28-17-9-7-6-8-10-17/h6-14H,1-5H3/p+1
InChIKeyJEHLGHWUUMLVNE-UHFFFAOYSA-O
MW381.46 g/mol
LogP3.44
Rot. Bonds4

About phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate

phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate (PubChem CID 142204990) has the molecular formula C21H25N4O3+ and a molecular weight of 381.46 g/mol. Its IUPAC name is phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate
PubChem CID142204990
Molecular FormulaC21H25N4O3+
Molecular Weight381.46 g/mol
Exact Mass381.19
IUPAC Namephenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate
SMILESCO[n+]1cc(-n2nc(C(C)(C)C)cc2NC(=O)Oc2ccccc2)ccc1C
InChIInChI=1S/C21H24N4O3/c1-15-11-12-16(14-24(15)27-5)25-19(13-18(23-25)21(2,3)4)22-20(26)28-17-9-7-6-8-10-17/h6-14H,1-5H3/p+1
InChIKeyJEHLGHWUUMLVNE-UHFFFAOYSA-O
XLogP3.44
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
CID 67091124
phenyl N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]carbamate
CID 66876623
2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid
CID 90915327
phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate
CID 129390790
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-chloro-2,2-dimethylpropanamide
CID 42730449
phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate
CID 67159405
phenyl N-[3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamate
CID 123321223
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-methoxyacetamide
CID 42732681
phenyl N-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]carbamate
CID 123305303
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 7696915
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 46483979
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-methoxybenzamide
CID 42730468

Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate?
The IUPAC name of phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate (CID 142204990) is phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate.
What is the SMILES notation for phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate?
The canonical SMILES for phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate is CO[n+]1cc(-n2nc(C(C)(C)C)cc2NC(=O)Oc2ccccc2)ccc1C.
What is the InChIKey of phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate?
The InChIKey is JEHLGHWUUMLVNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O3/c1-15-11-12-16(14-24(15)27-5)25-19(13-18(23-25)21(2,3)4)22-20(26)28-17-9-7-6-8-10-17/h6-14H,1-5H3/p+1.
What are the key properties of phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate?
phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate has a molecular weight of 381.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 142204990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).