N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide

C12H15BrN4OS — CID 122144246

IUPACN-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCCCCn1cc(Br)cn1
InChIInChI=1S/C12H15BrN4OS/c1-9-11(19-8-15-9)12(18)14-4-2-3-5-17-7-10(13)6-16-17/h6-8H,2-5H2,1H3,(H,14,18)
InChIKeyOTJUCDXNAFOEOL-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.62
Rot. Bonds6

About N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 122144246) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID122144246
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC NameN-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCCCCn1cc(Br)cn1
InChIInChI=1S/C12H15BrN4OS/c1-9-11(19-8-15-9)12(18)14-4-2-3-5-17-7-10(13)6-16-17/h6-8H,2-5H2,1H3,(H,14,18)
InChIKeyOTJUCDXNAFOEOL-UHFFFAOYSA-N
XLogP2.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-methyl-1,3-thiazole-5-carboxamide
CID 110848200
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 146074883
2-(4-bromopyrazol-1-yl)-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide
CID 19297618
1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea
CID 19334000
1-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496353
N-[(4-bromothiophen-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47291490
methyl 2-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]pyrazol-1-yl]acetate
CID 47292002
4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine
CID 62441912
4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3-thiazole-5-carboxamide
CID 64546330
N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4769951
N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1H-pyrazole-5-carboxamide
CID 19295823
1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505060

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 122144246) is N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)NCCCCn1cc(Br)cn1.
What is the InChIKey of N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is OTJUCDXNAFOEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-9-11(19-8-15-9)12(18)14-4-2-3-5-17-7-10(13)6-16-17/h6-8H,2-5H2,1H3,(H,14,18).
What are the key properties of N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 343.25 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 122144246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).