1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea

C23H22FN5O3 — CID 91810320

IUPAC1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea
SMILESC[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C23H22FN5O3/c1-13(31)21(14-5-3-2-4-6-14)27-23(32)26-19-11-17-20(18(12-30)25-19)22(29-28-17)15-7-9-16(24)10-8-15/h2-11,13,21,30-31H,12H2,1H3,(H,28,29)(H2,25,26,27,32)/t13-,21-/m1/s1
InChIKeyKVAOBOGGSKDUAB-LRTDBIEQSA-N
MW435.46 g/mol
LogP3.50
Rot. Bonds6

About 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea

1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea (PubChem CID 91810320) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea
PubChem CID91810320
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea
SMILESC[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C23H22FN5O3/c1-13(31)21(14-5-3-2-4-6-14)27-23(32)26-19-11-17-20(18(12-30)25-19)22(29-28-17)15-7-9-16(24)10-8-15/h2-11,13,21,30-31H,12H2,1H3,(H,28,29)(H2,25,26,27,32)/t13-,21-/m1/s1
InChIKeyKVAOBOGGSKDUAB-LRTDBIEQSA-N
XLogP3.50
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea?
The IUPAC name of 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea (CID 91810320) is 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea?
The canonical SMILES for 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea is C[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2c(CO)n1)c1ccccc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea?
The InChIKey is KVAOBOGGSKDUAB-LRTDBIEQSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-13(31)21(14-5-3-2-4-6-14)27-23(32)26-19-11-17-20(18(12-30)25-19)22(29-28-17)15-7-9-16(24)10-8-15/h2-11,13,21,30-31H,12H2,1H3,(H,28,29)(H2,25,26,27,32)/t13-,21-/m1/s1.
What are the key properties of 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea?
1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea has a molecular weight of 435.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea is sourced from PubChem (CID 91810320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).