3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

C18H23FN4O2 — CID 70773262

IUPAC3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
SMILESCO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)c1cc(-c2ccccc2F)n[nH]1
InChIInChI=1S/C18H23FN4O2/c1-11(2)23-9-16(17(10-23)25-3)20-18(24)15-8-14(21-22-15)12-6-4-5-7-13(12)19/h4-8,11,16-17H,9-10H2,1-3H3,(H,20,24)(H,21,22)/t16-,17-/m0/s1
InChIKeyLKLVOXDQWZUPPT-IRXDYDNUSA-N
MW346.41 g/mol
LogP2.05
Rot. Bonds5

About 3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 70773262) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
PubChem CID70773262
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
SMILESCO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)c1cc(-c2ccccc2F)n[nH]1
InChIInChI=1S/C18H23FN4O2/c1-11(2)23-9-16(17(10-23)25-3)20-18(24)15-8-14(21-22-15)12-6-4-5-7-13(12)19/h4-8,11,16-17H,9-10H2,1-3H3,(H,20,24)(H,21,22)/t16-,17-/m0/s1
InChIKeyLKLVOXDQWZUPPT-IRXDYDNUSA-N
XLogP2.05
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 18870913
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CID 145970598
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CID 2595305
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CID 24178169
CID 24178169
CID 24811418
CID 24811418
CID 127028295
CID 127028295
CID 137638363
CID 137638363
CID 121279662
CID 121279662
CID 121279664
CID 121279664
CID 121279666
CID 121279666
CID 3221281
CID 3221281

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide (CID 70773262) is 3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide is CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)c1cc(-c2ccccc2F)n[nH]1.
What is the InChIKey of 3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is LKLVOXDQWZUPPT-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-11(2)23-9-16(17(10-23)25-3)20-18(24)15-8-14(21-22-15)12-6-4-5-7-13(12)19/h4-8,11,16-17H,9-10H2,1-3H3,(H,20,24)(H,21,22)/t16-,17-/m0/s1.
What are the key properties of 3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?
3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 70773262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).