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

C19H22FN5O4 — CID 73425565

IUPAC1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea
SMILESCCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)[C@@H](C)O)nc(CO)c12
InChIInChI=1S/C19H22FN5O4/c1-3-29-18-16-13(24-25-18)8-15(21-14(16)9-26)22-19(28)23-17(10(2)27)11-4-6-12(20)7-5-11/h4-8,10,17,26-27H,3,9H2,1-2H3,(H,24,25)(H2,21,22,23,28)/t10-,17-/m1/s1
InChIKeyNNMNOBUGPPPRIX-BMLIUANNSA-N
MW403.41 g/mol
LogP2.23
Rot. Bonds7

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

1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea (PubChem CID 73425565) has the molecular formula C19H22FN5O4 and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea
PubChem CID73425565
Molecular FormulaC19H22FN5O4
Molecular Weight403.41 g/mol
Exact Mass403.17
IUPAC Name1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea
SMILESCCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)[C@@H](C)O)nc(CO)c12
InChIInChI=1S/C19H22FN5O4/c1-3-29-18-16-13(24-25-18)8-15(21-14(16)9-26)22-19(28)23-17(10(2)27)11-4-6-12(20)7-5-11/h4-8,10,17,26-27H,3,9H2,1-2H3,(H,24,25)(H2,21,22,23,28)/t10-,17-/m1/s1
InChIKeyNNMNOBUGPPPRIX-BMLIUANNSA-N
XLogP2.23
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea?
The IUPAC name of 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea (CID 73425565) is 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea.
What is the SMILES notation for 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea?
The canonical SMILES for 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea is CCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)[C@@H](C)O)nc(CO)c12.
What is the InChIKey of 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea?
The InChIKey is NNMNOBUGPPPRIX-BMLIUANNSA-N. The full InChI is InChI=1S/C19H22FN5O4/c1-3-29-18-16-13(24-25-18)8-15(21-14(16)9-26)22-19(28)23-17(10(2)27)11-4-6-12(20)7-5-11/h4-8,10,17,26-27H,3,9H2,1-2H3,(H,24,25)(H2,21,22,23,28)/t10-,17-/m1/s1.
What are the key properties of 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea?
1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea has a molecular weight of 403.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea is sourced from PubChem (CID 73425565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).