1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid

C20H20FN5O2 — CID 57008055

IUPAC1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1Cc1[nH]nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C20H20FN5O2/c21-15-3-1-14(2-4-15)19-18(13-5-7-22-8-6-13)16(24-25-19)12-26-10-9-23-11-17(26)20(27)28/h1-8,17,23H,9-12H2,(H,24,25)(H,27,28)
InChIKeyABLZMIIQWFQGQC-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.14
Rot. Bonds5

About 1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid

1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid (PubChem CID 57008055) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid
PubChem CID57008055
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1Cc1[nH]nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C20H20FN5O2/c21-15-3-1-14(2-4-15)19-18(13-5-7-22-8-6-13)16(24-25-19)12-26-10-9-23-11-17(26)20(27)28/h1-8,17,23H,9-12H2,(H,24,25)(H,27,28)
InChIKeyABLZMIIQWFQGQC-UHFFFAOYSA-N
XLogP2.14
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 516188
4-(3-(4-fluorophenyl)-5-(piperidin-3-yl)-1H-pyrazol-4-yl)pyridine
CID 22037206
4-(3-(4-fluorophenyl)-5-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridine
CID 22037479
4-(3-(4-fluorophenyl)-5-(1-methylpiperidin-3-yl)-1H-pyrazol-4-yl)pyridine
CID 22037660
1-(4-(3-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanone
CID 22262550
4-(3-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)pyridine
CID 22953832
2-(4-(3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)acetic acid
CID 46884636
2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol
CID 46984628
2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(pyridin-4-ylmethyl)amino]butan-1-ol
CID 46996630
2-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid
CID 72880555
3-(2-Fluorophenyl)-5-(pyridin-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 28362863
3-[[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyridine
CID 45177067

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid (CID 57008055) is 1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid is O=C(O)C1CNCCN1Cc1[nH]nc(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of 1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid?
The InChIKey is ABLZMIIQWFQGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-15-3-1-14(2-4-15)19-18(13-5-7-22-8-6-13)16(24-25-19)12-26-10-9-23-11-17(26)20(27)28/h1-8,17,23H,9-12H2,(H,24,25)(H,27,28).
What are the key properties of 1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid?
1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid has a molecular weight of 381.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 57008055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).