1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide

C21H23N5O6 — CID 17024108

IUPAC1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide
SMILESCC(C)CNC(=O)c1c(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)cnn1C
InChIInChI=1S/C21H23N5O6/c1-13(2)10-22-21(28)19-15(11-23-25(19)3)24-20(27)18-9-8-14(32-18)12-31-17-7-5-4-6-16(17)26(29)30/h4-9,11,13H,10,12H2,1-3H3,(H,22,28)(H,24,27)
InChIKeyGEIXHBANCPOSSS-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.14
Rot. Bonds9

About 1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide

1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide (PubChem CID 17024108) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is 1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide
PubChem CID17024108
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide
SMILESCC(C)CNC(=O)c1c(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)cnn1C
InChIInChI=1S/C21H23N5O6/c1-13(2)10-22-21(28)19-15(11-23-25(19)3)24-20(27)18-9-8-14(32-18)12-31-17-7-5-4-6-16(17)26(29)30/h4-9,11,13H,10,12H2,1-3H3,(H,22,28)(H,24,27)
InChIKeyGEIXHBANCPOSSS-UHFFFAOYSA-N
XLogP3.14
TPSA141.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dimethylpyrazol-4-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346038
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19338875
5-[(2-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19446371
1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19341766
4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406021
1-methyl-4-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]pyrazole-5-carboxylic acid
CID 19405995
methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342126
methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342224
N-hexyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446298
N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19297459
1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid
CID 19406103
5-[(2-methoxyphenoxy)methyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 717010

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide (CID 17024108) is 1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide is CC(C)CNC(=O)c1c(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)cnn1C.
What is the InChIKey of 1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide?
The InChIKey is GEIXHBANCPOSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6/c1-13(2)10-22-21(28)19-15(11-23-25(19)3)24-20(27)18-9-8-14(32-18)12-31-17-7-5-4-6-16(17)26(29)30/h4-9,11,13H,10,12H2,1-3H3,(H,22,28)(H,24,27).
What are the key properties of 1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide?
1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide is sourced from PubChem (CID 17024108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).