N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

C18H25BrN4O2 — CID 19414210

IUPACN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
SMILESCc1nn(CCCNC(=O)c2ccc(CN3CCCC3)o2)c(C)c1Br
InChIInChI=1S/C18H25BrN4O2/c1-13-17(19)14(2)23(21-13)11-5-8-20-18(24)16-7-6-15(25-16)12-22-9-3-4-10-22/h6-7H,3-5,8-12H2,1-2H3,(H,20,24)
InChIKeyRNVIILUCKRRIJH-UHFFFAOYSA-N
MW409.33 g/mol
LogP3.27
Rot. Bonds7

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide (PubChem CID 19414210) has the molecular formula C18H25BrN4O2 and a molecular weight of 409.33 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
PubChem CID19414210
Molecular FormulaC18H25BrN4O2
Molecular Weight409.33 g/mol
Exact Mass408.12
IUPAC NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
SMILESCc1nn(CCCNC(=O)c2ccc(CN3CCCC3)o2)c(C)c1Br
InChIInChI=1S/C18H25BrN4O2/c1-13-17(19)14(2)23(21-13)11-5-8-20-18(24)16-7-6-15(25-16)12-22-9-3-4-10-22/h6-7H,3-5,8-12H2,1-2H3,(H,20,24)
InChIKeyRNVIILUCKRRIJH-UHFFFAOYSA-N
XLogP3.27
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 53.27
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-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416094
5-bromo-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]furan-2-carboxamide
CID 4772785
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416093
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19330146
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19330078
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19454922
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide
CID 19454971
N-hexyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414016
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
CID 19417132
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19330046
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 736773
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
CID 95753490

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide (CID 19414210) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide is Cc1nn(CCCNC(=O)c2ccc(CN3CCCC3)o2)c(C)c1Br.
What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
The InChIKey is RNVIILUCKRRIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O2/c1-13-17(19)14(2)23(21-13)11-5-8-20-18(24)16-7-6-15(25-16)12-22-9-3-4-10-22/h6-7H,3-5,8-12H2,1-2H3,(H,20,24).
What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide has a molecular weight of 409.33 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 19414210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).