N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide

C14H15ClF3N5OS — CID 118099837

IUPACN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide
SMILESCC(C)(C)/N=C(\NC(=O)c1ccc(Cl)s1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H15ClF3N5OS/c1-13(2,3)21-12(20-11(24)7-4-5-9(15)25-7)19-10-6-8(22-23-10)14(16,17)18/h4-6H,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyPRTGRRLVWDUNRO-UHFFFAOYSA-N
MW393.82 g/mol
LogP4.14
Rot. Bonds2

About N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide

N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide (PubChem CID 118099837) has the molecular formula C14H15ClF3N5OS and a molecular weight of 393.82 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide
PubChem CID118099837
Molecular FormulaC14H15ClF3N5OS
Molecular Weight393.82 g/mol
Exact Mass393.06
IUPAC NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide
SMILESCC(C)(C)/N=C(\NC(=O)c1ccc(Cl)s1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H15ClF3N5OS/c1-13(2,3)21-12(20-11(24)7-4-5-9(15)25-7)19-10-6-8(22-23-10)14(16,17)18/h4-6H,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyPRTGRRLVWDUNRO-UHFFFAOYSA-N
XLogP4.14
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide (CID 118099837) is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide is CC(C)(C)/N=C(\NC(=O)c1ccc(Cl)s1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is PRTGRRLVWDUNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N5OS/c1-13(2,3)21-12(20-11(24)7-4-5-9(15)25-7)19-10-6-8(22-23-10)14(16,17)18/h4-6H,1-3H3,(H3,19,20,21,22,23,24).
What are the key properties of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide?
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 393.82 g/mol, XLogP of 4.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 118099837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).