1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid

C14H18FN3O2S — CID 124932278

IUPAC1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid
SMILESCC[C@H](C)n1nc(C(=O)O)cc1CNCc1ccc(F)s1
InChIInChI=1S/C14H18FN3O2S/c1-3-9(2)18-10(6-12(17-18)14(19)20)7-16-8-11-4-5-13(15)21-11/h4-6,9,16H,3,7-8H2,1-2H3,(H,19,20)/t9-/m0/s1
InChIKeyRZHXIZNAGNFDBD-VIFPVBQESA-N
MW311.38 g/mol
LogP3.04
Rot. Bonds7

About 1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid

1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid (PubChem CID 124932278) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid
PubChem CID124932278
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid
SMILESCC[C@H](C)n1nc(C(=O)O)cc1CNCc1ccc(F)s1
InChIInChI=1S/C14H18FN3O2S/c1-3-9(2)18-10(6-12(17-18)14(19)20)7-16-8-11-4-5-13(15)21-11/h4-6,9,16H,3,7-8H2,1-2H3,(H,19,20)/t9-/m0/s1
InChIKeyRZHXIZNAGNFDBD-VIFPVBQESA-N
XLogP3.04
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid (CID 124932278) is 1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid is CC[C@H](C)n1nc(C(=O)O)cc1CNCc1ccc(F)s1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid?
The InChIKey is RZHXIZNAGNFDBD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-3-9(2)18-10(6-12(17-18)14(19)20)7-16-8-11-4-5-13(15)21-11/h4-6,9,16H,3,7-8H2,1-2H3,(H,19,20)/t9-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid?
1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-5-[[(5-fluorothiophen-2-yl)methylamino]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 124932278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).