1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C33H37N7O2 — CID 71571750

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc43)cn12
InChIInChI=1S/C33H37N7O2/c1-21(2)31-37-36-29-18-15-23(20-39(29)31)42-27-17-16-26(24-13-9-10-14-25(24)27)34-32(41)35-30-19-28(33(3,4)5)38-40(30)22-11-7-6-8-12-22/h6-15,18-21,26-27H,16-17H2,1-5H3,(H2,34,35,41)/t26-,27+/m0/s1
InChIKeyHUBKVFMGQNKJSC-RRPNLBNLSA-N
MW563.71 g/mol
LogP7.11
Rot. Bonds6

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 71571750) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID71571750
Molecular FormulaC33H37N7O2
Molecular Weight563.71 g/mol
Exact Mass563.30
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc43)cn12
InChIInChI=1S/C33H37N7O2/c1-21(2)31-37-36-29-18-15-23(20-39(29)31)42-27-17-16-26(24-13-9-10-14-25(24)27)34-32(41)35-30-19-28(33(3,4)5)38-40(30)22-11-7-6-8-12-22/h6-15,18-21,26-27H,16-17H2,1-5H3,(H2,34,35,41)/t26-,27+/m0/s1
InChIKeyHUBKVFMGQNKJSC-RRPNLBNLSA-N
XLogP7.11
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 71571750) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc43)cn12.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is HUBKVFMGQNKJSC-RRPNLBNLSA-N. The full InChI is InChI=1S/C33H37N7O2/c1-21(2)31-37-36-29-18-15-23(20-39(29)31)42-27-17-16-26(24-13-9-10-14-25(24)27)34-32(41)35-30-19-28(33(3,4)5)38-40(30)22-11-7-6-8-12-22/h6-15,18-21,26-27H,16-17H2,1-5H3,(H2,34,35,41)/t26-,27+/m0/s1.
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 563.71 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 71571750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).