N-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide

C13H16ClF2N5O2 — CID 169142212

IUPACN-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(OC(F)(F)Cl)cc1C(=O)Nc1ccnn1C(C)(C)C
InChIInChI=1S/C13H16ClF2N5O2/c1-12(2,3)21-9(5-6-17-21)18-11(22)8-7-10(19-20(8)4)23-13(14,15)16/h5-7H,1-4H3,(H,18,22)
InChIKeyPIJSCJZGKUJDHK-UHFFFAOYSA-N
MW347.75 g/mol
LogP2.79
Rot. Bonds4

About N-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide

N-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide (PubChem CID 169142212) has the molecular formula C13H16ClF2N5O2 and a molecular weight of 347.75 g/mol. Its IUPAC name is N-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide
PubChem CID169142212
Molecular FormulaC13H16ClF2N5O2
Molecular Weight347.75 g/mol
Exact Mass347.10
IUPAC NameN-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(OC(F)(F)Cl)cc1C(=O)Nc1ccnn1C(C)(C)C
InChIInChI=1S/C13H16ClF2N5O2/c1-12(2,3)21-9(5-6-17-21)18-11(22)8-7-10(19-20(8)4)23-13(14,15)16/h5-7H,1-4H3,(H,18,22)
InChIKeyPIJSCJZGKUJDHK-UHFFFAOYSA-N
XLogP2.79
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopropyl)carbamic acid;1-methyl-N-(1H-pyrazol-5-yl)-3-(trifluoromethoxy)pyrazole-5-carboxamide;oxolane
CID 164879381
3-[chloro(difluoro)methoxy]-1-methyl-N-(1H-pyrazol-5-yl)pyrazole-5-carboxamide
CID 164879721
3-(2,2-difluoroethoxy)-1-methyl-N-(1H-pyrazol-5-yl)pyrazole-5-carboxamide
CID 164879741
N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane
CID 164879918
1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 164880261
cyclopentane;(1-methylcyclopropyl)carbamic acid;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 169140830
3-(2,2-difluoropropoxy)-1-methyl-N-(1H-pyrazol-5-yl)pyrazole-5-carboxamide;oxolane
CID 169142668
3-[(3,3-difluorocyclobutyl)methoxy]-1-methyl-N-(1H-pyrazol-5-yl)pyrazole-5-carboxamide
CID 170105411
5-(difluoromethoxy)-1-methyl-N-(2,4,5-trimethylpyrazol-3-yl)pyrazole-3-carboxamide
CID 136531898
5-(difluoromethoxy)-1-methyl-N-[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyrazole-3-carboxamide
CID 136537530
N-(5-methoxy-1-methylpyrazol-3-yl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 138016990
5-(difluoromethoxy)-1-methyl-N-(1-methyltetrazol-5-yl)pyrazole-3-carboxamide
CID 154786392

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide (CID 169142212) is N-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide is Cn1nc(OC(F)(F)Cl)cc1C(=O)Nc1ccnn1C(C)(C)C.
What is the InChIKey of N-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide?
The InChIKey is PIJSCJZGKUJDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2N5O2/c1-12(2,3)21-9(5-6-17-21)18-11(22)8-7-10(19-20(8)4)23-13(14,15)16/h5-7H,1-4H3,(H,18,22).
What are the key properties of N-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide?
N-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide has a molecular weight of 347.75 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylpyrazol-3-yl)-3-[chloro(difluoro)methoxy]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 169142212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).