1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid

C17H20FN3O3 — CID 154799553

IUPAC1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC2C[C@@H](O)[C@H](NCc3cccc(F)c3)C2)c1
InChIInChI=1S/C17H20FN3O3/c18-14-3-1-2-11(4-14)7-19-15-5-12(6-16(15)22)9-21-10-13(8-20-21)17(23)24/h1-4,8,10,12,15-16,19,22H,5-7,9H2,(H,23,24)/t12?,15-,16-/m1/s1
InChIKeyKYBLGZRXNGFMEJ-XHAYOOOLSA-N
MW333.36 g/mol
LogP1.65
Rot. Bonds6

About 1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid

1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 154799553) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid
PubChem CID154799553
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC2C[C@@H](O)[C@H](NCc3cccc(F)c3)C2)c1
InChIInChI=1S/C17H20FN3O3/c18-14-3-1-2-11(4-14)7-19-15-5-12(6-16(15)22)9-21-10-13(8-20-21)17(23)24/h1-4,8,10,12,15-16,19,22H,5-7,9H2,(H,23,24)/t12?,15-,16-/m1/s1
InChIKeyKYBLGZRXNGFMEJ-XHAYOOOLSA-N
XLogP1.65
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(3R,4R)-3-hydroxy-4-[(2-methyl-2-phenoxypropyl)amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid
CID 154803110
1-[[(3R,4R)-3-hydroxy-4-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclopentyl]methyl]pyrazole-4-carboxylic acid
CID 166286280
1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid
CID 84668330
6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
CID 118320648
(3S,4S)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890029
(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890027
trans-(1R,2R)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
CID 166285880
trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-phenylimidazol-2-yl)methylamino]cyclopentan-1-ol
CID 166285886
trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol
CID 167922124
trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
CID 146112411
[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590778

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid (CID 154799553) is 1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(CC2C[C@@H](O)[C@H](NCc3cccc(F)c3)C2)c1.
What is the InChIKey of 1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is KYBLGZRXNGFMEJ-XHAYOOOLSA-N. The full InChI is InChI=1S/C17H20FN3O3/c18-14-3-1-2-11(4-14)7-19-15-5-12(6-16(15)22)9-21-10-13(8-20-21)17(23)24/h1-4,8,10,12,15-16,19,22H,5-7,9H2,(H,23,24)/t12?,15-,16-/m1/s1.
What are the key properties of 1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid?
1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 333.36 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4R)-3-[(3-fluorophenyl)methylamino]-4-hydroxycyclopentyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 154799553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).