1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide

C24H25N7O3 — CID 155558755

IUPAC1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide
SMILESCc1cc(-c2ccc3c([C@@H]4C[C@H]5C[C@H]5C[C@H]4C(=O)Nc4cn(C)nc4C(N)=O)noc3c2)n[nH]1
InChIInChI=1S/C24H25N7O3/c1-11-5-18(28-27-11)12-3-4-15-20(9-12)34-30-21(15)16-7-13-6-14(13)8-17(16)24(33)26-19-10-31(2)29-22(19)23(25)32/h3-5,9-10,13-14,16-17H,6-8H2,1-2H3,(H2,25,32)(H,26,33)(H,27,28)/t13-,14+,16-,17-/m1/s1
InChIKeyDOEDYJBPQFIIMB-YALNPMBYSA-N
MW459.51 g/mol
LogP3.13
Rot. Bonds5

About 1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide

1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide (PubChem CID 155558755) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide
PubChem CID155558755
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide
SMILESCc1cc(-c2ccc3c([C@@H]4C[C@H]5C[C@H]5C[C@H]4C(=O)Nc4cn(C)nc4C(N)=O)noc3c2)n[nH]1
InChIInChI=1S/C24H25N7O3/c1-11-5-18(28-27-11)12-3-4-15-20(9-12)34-30-21(15)16-7-13-6-14(13)8-17(16)24(33)26-19-10-31(2)29-22(19)23(25)32/h3-5,9-10,13-14,16-17H,6-8H2,1-2H3,(H2,25,32)(H,26,33)(H,27,28)/t13-,14+,16-,17-/m1/s1
InChIKeyDOEDYJBPQFIIMB-YALNPMBYSA-N
XLogP3.13
TPSA144.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide (CID 155558755) is 1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide is Cc1cc(-c2ccc3c([C@@H]4C[C@H]5C[C@H]5C[C@H]4C(=O)Nc4cn(C)nc4C(N)=O)noc3c2)n[nH]1.
What is the InChIKey of 1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide?
The InChIKey is DOEDYJBPQFIIMB-YALNPMBYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-11-5-18(28-27-11)12-3-4-15-20(9-12)34-30-21(15)16-7-13-6-14(13)8-17(16)24(33)26-19-10-31(2)29-22(19)23(25)32/h3-5,9-10,13-14,16-17H,6-8H2,1-2H3,(H2,25,32)(H,26,33)(H,27,28)/t13-,14+,16-,17-/m1/s1.
What are the key properties of 1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide?
1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(1S,3R,4R,6R)-4-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]bicyclo[4.1.0]heptane-3-carbonyl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 155558755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).