5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide

C14H18N4OS — CID 5345393

IUPAC5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1ccsc1/C=N\NC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C14H18N4OS/c1-9-5-6-20-11(9)8-15-18-13(19)10-7-12(17-16-10)14(2,3)4/h5-8H,1-4H3,(H,16,17)(H,18,19)/b15-8-
InChIKeyRZOPDLQPYCWIQT-NVNXTCNLSA-N
MW290.39 g/mol
LogP2.84
Rot. Bonds3

About 5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 5345393) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID5345393
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1ccsc1/C=N\NC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C14H18N4OS/c1-9-5-6-20-11(9)8-15-18-13(19)10-7-12(17-16-10)14(2,3)4/h5-8H,1-4H3,(H,16,17)(H,18,19)/b15-8-
InChIKeyRZOPDLQPYCWIQT-NVNXTCNLSA-N
XLogP2.84
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5405278
5-tert-butyl-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135909108
5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6863416
5-tert-butyl-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
CID 5332549
5-tert-butyl-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5412739
5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 2042115
5-tert-butyl-N-[(2-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760685
5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135514234
3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890947
5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1351155
5-tert-butyl-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 775843
5-tert-butyl-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6890780

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 5345393) is 5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide is Cc1ccsc1/C=N\NC(=O)c1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of 5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is RZOPDLQPYCWIQT-NVNXTCNLSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-9-5-6-20-11(9)8-15-18-13(19)10-7-12(17-16-10)14(2,3)4/h5-8H,1-4H3,(H,16,17)(H,18,19)/b15-8-.
What are the key properties of 5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 290.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5345393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).