1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid

C16H10F5N5O3 — CID 19500424

IUPAC1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2cnn(Cc3c(F)c(F)c(F)c(F)c3F)c2)c(C(=O)O)n1
InChIInChI=1S/C16H10F5N5O3/c1-25-4-8(14(24-25)16(28)29)15(27)23-6-2-22-26(3-6)5-7-9(17)11(19)13(21)12(20)10(7)18/h2-4H,5H2,1H3,(H,23,27)(H,28,29)
InChIKeyZQDKQUAWOXGDOE-UHFFFAOYSA-N
MW415.28 g/mol
LogP2.31
Rot. Bonds5

About 1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid

1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid (PubChem CID 19500424) has the molecular formula C16H10F5N5O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is 1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid
PubChem CID19500424
Molecular FormulaC16H10F5N5O3
Molecular Weight415.28 g/mol
Exact Mass415.07
IUPAC Name1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2cnn(Cc3c(F)c(F)c(F)c(F)c3F)c2)c(C(=O)O)n1
InChIInChI=1S/C16H10F5N5O3/c1-25-4-8(14(24-25)16(28)29)15(27)23-6-2-22-26(3-6)5-7-9(17)11(19)13(21)12(20)10(7)18/h2-4H,5H2,1H3,(H,23,27)(H,28,29)
InChIKeyZQDKQUAWOXGDOE-UHFFFAOYSA-N
XLogP2.31
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498650
4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498682
4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498606
4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500333
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19395492
2,5-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19407997
4-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498518
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 1223643
1,3-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 5074181
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262034
4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide
CID 19476990
4-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498685

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid (CID 19500424) is 1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid is Cn1cc(C(=O)Nc2cnn(Cc3c(F)c(F)c(F)c(F)c3F)c2)c(C(=O)O)n1.
What is the InChIKey of 1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid?
The InChIKey is ZQDKQUAWOXGDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5N5O3/c1-25-4-8(14(24-25)16(28)29)15(27)23-6-2-22-26(3-6)5-7-9(17)11(19)13(21)12(20)10(7)18/h2-4H,5H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid?
1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid has a molecular weight of 415.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19500424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).