1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C19H22ClN5O4 — CID 118365285

IUPAC1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(Cl)cc3)C(C)(C)O)nc(CO)c12
InChIInChI=1S/C19H22ClN5O4/c1-19(2,28)16(10-4-6-11(20)7-5-10)23-18(27)22-14-8-12-15(13(9-26)21-14)17(29-3)25-24-12/h4-8,16,26,28H,9H2,1-3H3,(H,24,25)(H2,21,22,23,27)/t16-/m0/s1
InChIKeyJLJDVNDOHAKXKA-INIZCTEOSA-N
MW419.87 g/mol
LogP2.75
Rot. Bonds6

About 1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118365285) has the molecular formula C19H22ClN5O4 and a molecular weight of 419.87 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118365285
Molecular FormulaC19H22ClN5O4
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC Name1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(Cl)cc3)C(C)(C)O)nc(CO)c12
InChIInChI=1S/C19H22ClN5O4/c1-19(2,28)16(10-4-6-11(20)7-5-10)23-18(27)22-14-8-12-15(13(9-26)21-14)17(29-3)25-24-12/h4-8,16,26,28H,9H2,1-3H3,(H,24,25)(H2,21,22,23,27)/t16-/m0/s1
InChIKeyJLJDVNDOHAKXKA-INIZCTEOSA-N
XLogP2.75
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118365285) is 1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(Cl)cc3)C(C)(C)O)nc(CO)c12.
What is the InChIKey of 1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is JLJDVNDOHAKXKA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22ClN5O4/c1-19(2,28)16(10-4-6-11(20)7-5-10)23-18(27)22-14-8-12-15(13(9-26)21-14)17(29-3)25-24-12/h4-8,16,26,28H,9H2,1-3H3,(H,24,25)(H2,21,22,23,27)/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 419.87 g/mol, XLogP of 2.75, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118365285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).