4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide

C21H19BrN6O4 — CID 19272475

IUPAC4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
SMILESCn1cc(NC(=O)c2ccn(COc3ccc(Br)cc3)n2)c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C21H19BrN6O4/c1-27-12-18(19(26-27)21(30)23-11-16-3-2-10-31-16)24-20(29)17-8-9-28(25-17)13-32-15-6-4-14(22)5-7-15/h2-10,12H,11,13H2,1H3,(H,23,30)(H,24,29)
InChIKeyCDOCVNLWRLBJMD-UHFFFAOYSA-N
MW499.33 g/mol
LogP3.19
Rot. Bonds8

About 4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide

4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide (PubChem CID 19272475) has the molecular formula C21H19BrN6O4 and a molecular weight of 499.33 g/mol. Its IUPAC name is 4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
PubChem CID19272475
Molecular FormulaC21H19BrN6O4
Molecular Weight499.33 g/mol
Exact Mass498.07
IUPAC Name4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
SMILESCn1cc(NC(=O)c2ccn(COc3ccc(Br)cc3)n2)c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C21H19BrN6O4/c1-27-12-18(19(26-27)21(30)23-11-16-3-2-10-31-16)24-20(29)17-8-9-28(25-17)13-32-15-6-4-14(22)5-7-15/h2-10,12H,11,13H2,1H3,(H,23,30)(H,24,29)
InChIKeyCDOCVNLWRLBJMD-UHFFFAOYSA-N
XLogP3.19
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(furan-2-ylmethyl)-1-methyl-4-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxamide
CID 19277564
1-[(4-fluorophenoxy)methyl]-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19269316
1-[3-[[3-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470772
4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19265001
4-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19275730
1-[(3-chlorophenoxy)methyl]-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19276507
methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate
CID 19341685
4-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19400443
N-(furan-2-ylmethyl)-1-methyl-4-[(1-methylpyrazole-4-carbonyl)amino]pyrazole-3-carboxamide
CID 19474684
1-ethyl-N-(furan-2-ylmethyl)-4-[[1-(pyrazol-1-ylmethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxamide
CID 19264682
4-chloro-N-[3-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477079
1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19272514

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide (CID 19272475) is 4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide is Cn1cc(NC(=O)c2ccn(COc3ccc(Br)cc3)n2)c(C(=O)NCc2ccco2)n1.
What is the InChIKey of 4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is CDOCVNLWRLBJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O4/c1-27-12-18(19(26-27)21(30)23-11-16-3-2-10-31-16)24-20(29)17-8-9-28(25-17)13-32-15-6-4-14(22)5-7-15/h2-10,12H,11,13H2,1H3,(H,23,30)(H,24,29).
What are the key properties of 4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide?
4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 499.33 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19272475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).